HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=156",
"results": [
{
"id": "mp-1178812",
"created_at": "2022-09-04T14:40:39.276047Z",
"structure_string": "Zn4 S4 O22\n1.0\n7.324741 0.000000 0.000000\n-1.172014 8.946815 0.000000\n-1.355618 -0.500398 9.278491\nZn S O\n4 4 22\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.507383 0.506463 0.730646 Zn\n0.492617 0.493537 0.269354 Zn\n0.744423 0.612765 0.033818 S\n0.255577 0.387235 0.966182 S\n0.367534 0.709854 0.482614 S\n0.632466 0.290146 0.517386 S\n0.362389 0.260108 0.970999 O\n0.637611 0.739892 0.029001 O\n0.291810 0.490103 0.846476 O\n0.708190 0.509897 0.153524 O\n0.719945 0.522942 0.892088 O\n0.280055 0.477058 0.107912 O\n0.467922 0.688839 0.632441 O\n0.532078 0.311161 0.367559 O\n0.502651 0.313239 0.626907 O\n0.497349 0.686761 0.373093 O\n0.775574 0.445989 0.555766 O\n0.224426 0.554011 0.444234 O\n0.301439 0.896932 0.898162 O\n0.698561 0.103068 0.101838 O\n0.097774 0.168268 0.498243 O\n0.902226 0.831732 0.501757 O\n0.751102 0.985795 0.784054 O\n0.248898 0.014205 0.215946 O\n0.959355 0.760601 0.604858 O\n0.040645 0.239399 0.395142 O\n0.918398 0.996825 0.832817 O\n0.081602 0.003175 0.167183 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zn",
"S",
"O"
],
"chemical_system": "O-S-Zn",
"density": 2.026032086395516,
"density_atomic": 0.049338185543997104,
"volume": 608.0483031393126,
"volume_molar": 12.205841567946967,
"formula_full": "Zn4 S4 O22",
"formula_reduced": "Zn2S2O11",
"formula_anonymous": "A2B2C11",
"energy": -152.98675487,
"energy_per_atom": -5.099558495666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.44475487,
"band_gap": 0.0056,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8556566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.926000Z",
"spacegroup": 2
},
{
"id": "mp-1202716",
"created_at": "2022-09-04T14:48:22.245970Z",
"structure_string": "S8 I8 O44\n1.0\n4.742706 0.000000 0.000000\n0.000000 10.782220 0.000000\n0.000000 0.000000 18.587909\nS I O\n8 8 44\ndirect\n0.017133 0.187760 0.153310 S\n0.982867 0.687760 0.846690 S\n0.517133 0.687760 0.346690 S\n0.482867 0.187760 0.653310 S\n0.029927 0.435979 0.097504 S\n0.970073 0.935979 0.902496 S\n0.529927 0.935979 0.402496 S\n0.470073 0.435979 0.597504 S\n0.185514 0.369837 0.300940 I\n0.814486 0.869837 0.699060 I\n0.685514 0.869837 0.199060 I\n0.314486 0.369837 0.800940 I\n0.286620 0.252687 0.452353 I\n0.713380 0.752687 0.547647 I\n0.786620 0.752687 0.047647 I\n0.213380 0.252687 0.952353 I\n0.814915 0.386277 0.294804 O\n0.185085 0.886277 0.705196 O\n0.314915 0.886277 0.205196 O\n0.685085 0.386277 0.794804 O\n0.659513 0.248967 0.453730 O\n0.340487 0.748967 0.546270 O\n0.159513 0.748967 0.046270 O\n0.840487 0.248967 0.953730 O\n0.231161 0.207939 0.346328 O\n0.768839 0.707939 0.653672 O\n0.731161 0.707939 0.153672 O\n0.268839 0.207939 0.846328 O\n0.219266 0.413779 0.407354 O\n0.780734 0.913779 0.592646 O\n0.719266 0.913779 0.092646 O\n0.280734 0.413779 0.907354 O\n0.230078 0.237970 0.205557 O\n0.769922 0.737970 0.794443 O\n0.730078 0.737970 0.294443 O\n0.269922 0.237970 0.705557 O\n0.792648 0.118456 0.187099 O\n0.207352 0.618456 0.812901 O\n0.292648 0.618456 0.312901 O\n0.707352 0.118456 0.687099 O\n0.155593 0.133778 0.091772 O\n0.844407 0.633778 0.908228 O\n0.655593 0.633778 0.408228 O\n0.344407 0.133778 0.591772 O\n0.846020 0.313452 0.124336 O\n0.153980 0.813452 0.875664 O\n0.346020 0.813452 0.375664 O\n0.653980 0.313452 0.624336 O\n0.159821 0.489923 0.160177 O\n0.840179 0.989923 0.839823 O\n0.659821 0.989923 0.339823 O\n0.340179 0.489923 0.660177 O\n0.815722 0.507722 0.060560 O\n0.184278 0.007722 0.939440 O\n0.315722 0.007722 0.439440 O\n0.684278 0.507722 0.560560 O\n0.250408 0.383614 0.048013 O\n0.749592 0.883614 0.951987 O\n0.750408 0.883614 0.451987 O\n0.249592 0.383614 0.548013 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"S",
"I",
"O"
],
"chemical_system": "I-O-S",
"density": 3.451529748964074,
"density_atomic": 0.06312280947054057,
"volume": 950.5280342124508,
"volume_molar": 9.540356030589125,
"formula_full": "S8 I8 O44",
"formula_reduced": "S2I2O11",
"formula_anonymous": "A2B2C11",
"energy": -337.24080203,
"energy_per_atom": -5.620680033833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.01280203,
"band_gap": 2.6141,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013068,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.242000Z",
"spacegroup": 33
},
{
"id": "mp-1183020",
"created_at": "2022-09-04T14:45:36.201348Z",
"structure_string": "Al2 Si2 O11\n1.0\n2.539057 4.530185 -0.837679\n-2.539057 4.530185 0.837679\n-1.246051 0.000000 11.924275\nAl Si O\n2 2 11\ndirect\n0.000656 0.674900 0.076085 Al\n0.325100 0.999344 0.076085 Al\n0.944558 0.695715 0.554114 Si\n0.304285 0.055442 0.554114 Si\n0.290677 0.342004 0.070949 O\n0.657996 0.709323 0.070949 O\n0.098177 0.901823 0.131670 O\n0.755758 0.776443 0.408784 O\n0.223557 0.244242 0.408784 O\n0.108729 0.142564 0.893256 O\n0.857436 0.891271 0.893256 O\n0.920910 0.079090 0.832165 O\n0.135158 0.864842 0.569552 O\n0.685308 0.811304 0.620618 O\n0.188696 0.314692 0.620618 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Al",
"Si",
"O"
],
"chemical_system": "Al-O-Si",
"density": 1.79388641817804,
"density_atomic": 0.05663403927772273,
"volume": 264.85838183716345,
"volume_molar": 10.63342971259484,
"formula_full": "Al2 Si2 O11",
"formula_reduced": "Al2Si2O11",
"formula_anonymous": "A2B2C11",
"energy": -97.21372896,
"energy_per_atom": -6.480915264,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.21372896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6712803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.857000Z",
"spacegroup": 8
},
{
"id": "mp-1194200",
"created_at": "2022-09-04T14:43:55.863172Z",
"structure_string": "Zn4 S4 O22\n1.0\n7.062791 0.000000 0.000000\n-0.010843 8.369271 0.000000\n-0.075626 -0.689808 9.302924\nZn S O\n4 4 22\ndirect\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.514368 0.490749 0.274608 Zn\n0.485632 0.509251 0.725392 Zn\n0.731066 0.380662 0.981858 S\n0.268934 0.619338 0.018142 S\n0.352535 0.265782 0.504756 S\n0.647465 0.734218 0.495244 S\n0.412045 0.751312 0.038351 O\n0.587955 0.248688 0.961649 O\n0.299684 0.498821 0.129550 O\n0.700316 0.501179 0.870450 O\n0.720918 0.466534 0.130621 O\n0.279082 0.533466 0.869379 O\n0.428688 0.291583 0.356569 O\n0.571312 0.708417 0.643431 O\n0.489729 0.705306 0.384235 O\n0.510271 0.294694 0.615765 O\n0.764291 0.566275 0.449343 O\n0.235709 0.433725 0.550657 O\n0.222407 0.084491 0.029095 O\n0.777593 0.915509 0.970905 O\n0.123698 0.805649 0.514884 O\n0.876302 0.194351 0.485116 O\n0.682135 0.013377 0.186267 O\n0.317865 0.986623 0.813733 O\n0.921261 0.237710 0.365844 O\n0.078739 0.762290 0.634156 O\n0.827636 0.949484 0.109584 O\n0.172364 0.050516 0.890416 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zn",
"S",
"O"
],
"chemical_system": "O-S-Zn",
"density": 2.2402729818389644,
"density_atomic": 0.054555406495964534,
"volume": 549.8996694712393,
"volume_molar": 11.038577378110928,
"formula_full": "Zn4 S4 O22",
"formula_reduced": "Zn2S2O11",
"formula_anonymous": "A2B2C11",
"energy": -151.81101896,
"energy_per_atom": -5.060367298666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.81101896,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1670623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.936000Z",
"spacegroup": 2
},
{
"id": "mp-1044608",
"created_at": "2022-09-04T14:48:00.231320Z",
"structure_string": "Ba6 Sb6 F33\n1.0\n4.031778 -6.983245 0.000000\n4.031778 6.983245 0.000000\n0.000000 0.000000 14.823706\nBa Sb F\n6 6 33\ndirect\n0.544584 0.173363 0.656642 Ba\n0.121948 0.397340 0.804250 Ba\n0.628779 0.455416 0.989975 Ba\n0.602660 0.724608 0.470917 Ba\n0.275392 0.878052 0.137584 Ba\n0.826637 0.371221 0.323309 Ba\n0.533849 0.939000 0.895094 Sb\n0.846704 0.798965 0.732756 Sb\n0.201035 0.047740 0.399423 Sb\n0.405151 0.466151 0.228428 Sb\n0.952260 0.153296 0.066089 Sb\n0.061000 0.594849 0.561761 Sb\n0.656588 0.016206 0.062589 F\n0.298031 0.689912 0.943791 F\n0.359618 0.343412 0.395922 F\n0.120105 0.488329 0.452677 F\n0.553620 0.322282 0.178857 F\n0.003853 0.583950 0.194083 F\n0.511671 0.631775 0.119343 F\n0.416050 0.419903 0.860750 F\n0.768662 0.446380 0.512191 F\n0.247396 0.254505 0.073207 F\n0.368225 0.879895 0.786010 F\n0.983794 0.640382 0.729256 F\n0.398498 0.052766 0.964168 F\n0.931504 0.388707 0.019134 F\n0.654268 0.601502 0.297502 F\n0.310088 0.608119 0.610458 F\n0.964950 0.123195 0.930111 F\n0.007109 0.752604 0.406540 F\n0.959800 0.067470 0.409275 F\n0.947234 0.345732 0.630835 F\n0.107670 0.040200 0.742609 F\n0.611293 0.542796 0.685801 F\n0.457204 0.068496 0.352467 F\n0.158245 0.035050 0.263444 F\n0.745495 0.992891 0.739874 F\n0.677718 0.231338 0.845524 F\n0.391881 0.701969 0.277124 F\n0.816388 0.738858 0.869430 F\n0.922471 0.183612 0.202763 F\n0.932530 0.892330 0.075942 F\n0.580097 0.996147 0.527417 F\n0.876805 0.841755 0.596778 F\n0.261142 0.077529 0.536097 F\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ba",
"Sb",
"F"
],
"chemical_system": "Ba-F-Sb",
"density": 4.3396781912717035,
"density_atomic": 0.053910310763014356,
"volume": 834.7197291779042,
"volume_molar": 11.170666009463151,
"formula_full": "Ba6 Sb6 F33",
"formula_reduced": "Ba2Sb2F11",
"formula_anonymous": "A2B2C11",
"energy": -243.34228117000004,
"energy_per_atom": -5.407606248222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -228.09628117,
"band_gap": 0.2088999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1161251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.495000Z",
"spacegroup": 145
},
{
"id": "mp-1217729",
"created_at": "2022-09-04T14:43:57.684130Z",
"structure_string": "U4 Ni4 O22 F24\n1.0\n7.362776 7.512813 0.000000\n-7.362776 7.512813 0.000000\n0.000000 0.179891 7.967490\nU Ni O F\n4 4 22 24\ndirect\n0.626217 0.356635 0.500554 U\n0.373783 0.643365 0.499446 U\n0.643365 0.373783 0.999446 U\n0.356635 0.626217 0.000554 U\n0.449483 0.096664 0.238772 Ni\n0.096664 0.449483 0.738772 Ni\n0.550517 0.903336 0.761228 Ni\n0.903336 0.550517 0.261228 Ni\n0.280664 0.178653 0.185162 O\n0.178653 0.280664 0.685162 O\n0.719336 0.821347 0.814838 O\n0.821347 0.719336 0.314838 O\n0.930850 0.069150 0.250000 O\n0.069150 0.930850 0.750000 O\n0.254796 0.021868 0.531208 O\n0.064213 0.296015 0.630128 O\n0.296015 0.064213 0.130128 O\n0.021868 0.254796 0.031208 O\n0.745204 0.978132 0.468792 O\n0.935787 0.703985 0.369872 O\n0.703985 0.935787 0.869872 O\n0.978132 0.745204 0.968792 O\n0.533156 0.957232 0.261310 O\n0.957232 0.533156 0.761310 O\n0.466844 0.042768 0.738690 O\n0.042768 0.466844 0.238690 O\n0.138725 0.029393 0.547151 O\n0.029393 0.138725 0.047151 O\n0.861275 0.970607 0.452849 O\n0.970607 0.861275 0.952849 O\n0.559668 0.440332 0.250000 F\n0.440332 0.559668 0.750000 F\n0.577914 0.584922 0.499978 F\n0.584922 0.577914 0.999978 F\n0.422086 0.415078 0.500022 F\n0.415078 0.422086 0.000022 F\n0.547288 0.293520 0.743532 F\n0.293520 0.547288 0.243532 F\n0.452712 0.706480 0.256468 F\n0.706480 0.452712 0.756468 F\n0.764951 0.231366 0.569898 F\n0.235049 0.768634 0.430102 F\n0.768634 0.235049 0.930102 F\n0.231366 0.764951 0.069898 F\n0.521456 0.190201 0.419210 F\n0.206553 0.526512 0.560530 F\n0.526512 0.206553 0.060530 F\n0.190201 0.521456 0.919210 F\n0.478544 0.809799 0.580790 F\n0.793447 0.473488 0.439470 F\n0.473488 0.793447 0.939470 F\n0.809799 0.478544 0.080790 F\n0.718614 0.281386 0.250000 F\n0.281386 0.718614 0.750000 F\n",
"nsites": 54,
"nelements": 4,
"elements": [
"U",
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O-U",
"density": 3.758036367962522,
"density_atomic": 0.06126297320027097,
"volume": 881.4459563278452,
"volume_molar": 9.82998448396129,
"formula_full": "U4 Ni4 O22 F24",
"formula_reduced": "U2Ni2O11F12",
"formula_anonymous": "A2B2C11D12",
"energy": -311.56554984,
"energy_per_atom": -5.7697324044444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.77154984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7050947,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.579000Z",
"spacegroup": 15
},
{
"id": "mp-696085",
"created_at": "2022-09-04T14:39:16.140885Z",
"structure_string": "Zn4 P4 H24 O22\n1.0\n7.648057 0.000000 0.000000\n0.398691 7.782154 0.000000\n0.124459 0.303374 9.535308\nZn P H O\n4 4 24 22\ndirect\n0.000000 0.000000 0.000000 Zn\n0.498775 0.003049 0.249949 Zn\n0.501225 0.996951 0.750051 Zn\n0.500000 0.500000 0.500000 Zn\n0.371818 0.220876 0.008542 P\n0.628182 0.779124 0.991458 P\n0.725052 0.111482 0.486034 P\n0.274948 0.888518 0.513966 P\n0.897010 0.169724 0.473520 H\n0.102990 0.830276 0.526480 H\n0.287601 0.386892 0.006651 H\n0.712399 0.613108 0.993349 H\n0.751586 0.242720 0.093347 H\n0.248414 0.757280 0.906653 H\n0.934675 0.314662 0.135110 H\n0.065325 0.685338 0.864890 H\n0.104271 0.917268 0.251284 H\n0.895729 0.082732 0.748716 H\n0.895605 0.919156 0.261607 H\n0.104395 0.080844 0.738393 H\n0.827691 0.563351 0.383827 H\n0.172309 0.436649 0.616173 H\n0.734457 0.731216 0.445795 H\n0.265543 0.268784 0.554205 H\n0.462703 0.414617 0.241825 H\n0.537297 0.585383 0.758175 H\n0.460708 0.620973 0.230981 H\n0.539292 0.379027 0.769019 H\n0.097800 0.466916 0.325565 H\n0.902200 0.533084 0.674435 H\n0.031465 0.584960 0.201425 H\n0.968535 0.415040 0.798575 H\n0.877199 0.241320 0.069373 O\n0.122801 0.758680 0.930627 O\n0.240937 0.085024 0.041502 O\n0.759063 0.914976 0.958498 O\n0.998056 0.880079 0.203720 O\n0.001944 0.119921 0.796280 O\n0.712983 0.970352 0.374107 O\n0.287017 0.029648 0.625893 O\n0.507234 0.220166 0.130760 O\n0.492766 0.779834 0.869240 O\n0.284554 0.965470 0.362885 O\n0.715446 0.034530 0.637115 O\n0.461667 0.207524 0.863286 O\n0.538333 0.792476 0.136714 O\n0.757078 0.605848 0.464169 O\n0.242922 0.394152 0.535831 O\n0.419056 0.520627 0.287435 O\n0.580944 0.479373 0.712565 O\n0.592474 0.258128 0.452508 O\n0.407526 0.741872 0.547492 O\n0.000690 0.484259 0.260263 O\n0.999310 0.515741 0.739737 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-O-P-Zn",
"density": 2.228702932210528,
"density_atomic": 0.09514984766063866,
"volume": 567.5258692225797,
"volume_molar": 6.3291123507402345,
"formula_full": "Zn4 P4 H24 O22",
"formula_reduced": "Zn2P2H12O11",
"formula_anonymous": "A2B2C11D12",
"energy": -300.90421227,
"energy_per_atom": -5.572300227222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.79021227,
"band_gap": 4.9444,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.524000Z",
"spacegroup": 2
},
{
"id": "mp-1202441",
"created_at": "2022-09-04T14:43:07.328578Z",
"structure_string": "Cr4 Ni4 H128 N26 Cl22 O24\n1.0\n-10.347155 -10.347155 0.000000\n-10.347155 -0.000000 -10.347155\n0.000000 -10.347155 -10.347155\nCr Ni H N Cl O\n4 4 128 26 22 24\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n-0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 -0.000000 Ni\n-0.000000 0.500000 -0.000000 Ni\n-0.000000 0.000000 -0.000000 Ni\n0.170019 0.340198 0.569828 H\n0.569828 0.419954 0.170019 H\n0.419954 0.569828 0.340198 H\n0.340198 0.170019 0.419954 H\n0.340198 0.569828 0.170019 H\n0.419954 0.170019 0.569828 H\n0.569828 0.340198 0.419954 H\n0.170019 0.419954 0.340198 H\n0.569828 0.170019 0.340198 H\n0.170019 0.569828 0.419954 H\n0.340198 0.419954 0.569828 H\n0.419954 0.340198 0.170019 H\n0.829981 0.659802 0.430172 H\n0.430172 0.580046 0.829981 H\n0.580046 0.430172 0.659802 H\n0.659802 0.829981 0.580046 H\n0.659802 0.430172 0.829981 H\n0.580046 0.829981 0.430172 H\n0.430172 0.659802 0.580046 H\n0.829981 0.580046 0.659802 H\n0.430172 0.829981 0.659802 H\n0.829981 0.430172 0.580046 H\n0.659802 0.580046 0.430172 H\n0.580046 0.659802 0.829981 H\n0.127207 0.447129 0.610964 H\n0.610964 0.314699 0.127207 H\n0.314699 0.610964 0.447129 H\n0.447129 0.127207 0.314699 H\n0.447129 0.610964 0.127207 H\n0.314699 0.127207 0.610964 H\n0.610964 0.447129 0.314699 H\n0.127207 0.314699 0.447129 H\n0.610964 0.127207 0.447129 H\n0.127207 0.610964 0.314699 H\n0.447129 0.314699 0.610964 H\n0.314699 0.447129 0.127207 H\n0.872793 0.552871 0.389036 H\n0.389036 0.685301 0.872793 H\n0.685301 0.389036 0.552871 H\n0.552871 0.872793 0.685301 H\n0.552871 0.389036 0.872793 H\n0.685301 0.872793 0.389036 H\n0.389036 0.552871 0.685301 H\n0.872793 0.685301 0.552871 H\n0.389036 0.872793 0.552871 H\n0.872793 0.389036 0.685301 H\n0.552871 0.685301 0.389036 H\n0.685301 0.552871 0.872793 H\n0.059146 0.356442 0.681765 H\n0.681765 0.402647 0.059146 H\n0.402647 0.681765 0.356442 H\n0.356442 0.059146 0.402647 H\n0.356442 0.681765 0.059146 H\n0.402647 0.059146 0.681765 H\n0.681765 0.356442 0.402647 H\n0.059146 0.402647 0.356442 H\n0.681765 0.059146 0.356442 H\n0.059146 0.681765 0.402647 H\n0.356442 0.402647 0.681765 H\n0.402647 0.356442 0.059146 H\n0.940854 0.643558 0.318235 H\n0.318235 0.597353 0.940854 H\n0.597353 0.318235 0.643558 H\n0.643558 0.940854 0.597353 H\n0.643558 0.318235 0.940854 H\n0.597353 0.940854 0.318235 H\n0.318235 0.643558 0.597353 H\n0.940854 0.597353 0.643558 H\n0.318235 0.940854 0.643558 H\n0.940854 0.318235 0.597353 H\n0.643558 0.597353 0.318235 H\n0.597353 0.643558 0.940854 H\n0.410081 0.956775 0.907846 H\n0.907846 0.225298 0.410081 H\n0.225298 0.907846 0.956775 H\n0.956775 0.410081 0.225298 H\n0.956775 0.907846 0.410081 H\n0.225298 0.410081 0.907846 H\n0.907846 0.956775 0.225298 H\n0.410081 0.225298 0.956775 H\n0.907846 0.410081 0.956775 H\n0.410081 0.907846 0.225298 H\n0.956775 0.225298 0.907846 H\n0.225298 0.956775 0.410081 H\n0.589919 0.043225 0.092154 H\n0.092154 0.774702 0.589919 H\n0.774702 0.092154 0.043225 H\n0.043225 0.589919 0.774702 H\n0.043225 0.092154 0.589919 H\n0.774702 0.589919 0.092154 H\n0.092154 0.043225 0.774702 H\n0.589919 0.774702 0.043225 H\n0.092154 0.589919 0.043225 H\n0.589919 0.092154 0.774702 H\n0.043225 0.774702 0.092154 H\n0.774702 0.043225 0.589919 H\n0.347219 0.086878 0.892948 H\n0.892948 0.172955 0.347219 H\n0.172955 0.892948 0.086878 H\n0.086878 0.347219 0.172955 H\n0.086878 0.892948 0.347219 H\n0.172955 0.347219 0.892948 H\n0.892948 0.086878 0.172955 H\n0.347219 0.172955 0.086878 H\n0.892948 0.347219 0.086878 H\n0.347219 0.892948 0.172955 H\n0.086878 0.172955 0.892948 H\n0.172955 0.086878 0.347219 H\n0.652781 0.913122 0.107052 H\n0.107052 0.827045 0.652781 H\n0.827045 0.107052 0.913122 H\n0.913122 0.652781 0.827045 H\n0.913122 0.107052 0.652781 H\n0.827045 0.652781 0.107052 H\n0.107052 0.913122 0.827045 H\n0.652781 0.827045 0.913122 H\n0.107052 0.652781 0.913122 H\n0.652781 0.107052 0.827045 H\n0.913122 0.827045 0.107052 H\n0.827045 0.913122 0.652781 H\n0.153945 0.153945 0.038166 H\n0.038166 0.153945 0.153945 H\n0.153945 0.038166 0.153945 H\n0.153945 0.153945 0.153945 H\n0.846055 0.846055 0.961834 H\n0.961834 0.846055 0.846055 H\n0.846055 0.961834 0.846055 H\n0.846055 0.846055 0.846055 H\n0.100807 0.398870 0.602611 N\n0.602611 0.397712 0.100807 N\n0.397712 0.602611 0.398870 N\n0.398870 0.100807 0.397712 N\n0.398870 0.602611 0.100807 N\n0.397712 0.100807 0.602611 N\n0.602611 0.398870 0.397712 N\n0.100807 0.397712 0.398870 N\n0.602611 0.100807 0.398870 N\n0.100807 0.602611 0.397712 N\n0.398870 0.397712 0.602611 N\n0.397712 0.398870 0.100807 N\n0.899193 0.601130 0.397389 N\n0.397389 0.602288 0.899193 N\n0.602288 0.397389 0.601130 N\n0.601130 0.899193 0.602288 N\n0.601130 0.397389 0.899193 N\n0.602288 0.899193 0.397389 N\n0.397389 0.601130 0.602288 N\n0.899193 0.602288 0.601130 N\n0.397389 0.899193 0.601130 N\n0.899193 0.397389 0.602288 N\n0.601130 0.602288 0.397389 N\n0.602288 0.601130 0.899193 N\n0.125000 0.125000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.224267 0.224267 0.827199 Cl\n0.827199 0.224267 0.224267 Cl\n0.224267 0.827199 0.224267 Cl\n0.224267 0.224267 0.224267 Cl\n0.775733 0.775733 0.172801 Cl\n0.172801 0.775733 0.775733 Cl\n0.775733 0.172801 0.775733 Cl\n0.775733 0.775733 0.775733 Cl\n0.850545 0.399455 0.850545 Cl\n0.399455 0.850545 0.399455 Cl\n0.399455 0.850545 0.850545 Cl\n0.850545 0.399455 0.399455 Cl\n0.850545 0.850545 0.399455 Cl\n0.399455 0.399455 0.850545 Cl\n0.149455 0.600545 0.149455 Cl\n0.600545 0.149455 0.600545 Cl\n0.600545 0.149455 0.149455 Cl\n0.149455 0.600545 0.600545 Cl\n0.149455 0.149455 0.600545 Cl\n0.600545 0.600545 0.149455 Cl\n0.625000 0.625000 0.625000 Cl\n0.375000 0.375000 0.375000 Cl\n0.398731 0.016674 0.929054 O\n0.929054 0.155541 0.398731 O\n0.155541 0.929054 0.016674 O\n0.016674 0.398731 0.155541 O\n0.016674 0.929054 0.398731 O\n0.155541 0.398731 0.929054 O\n0.929054 0.016674 0.155541 O\n0.398731 0.155541 0.016674 O\n0.929054 0.398731 0.016674 O\n0.398731 0.929054 0.155541 O\n0.016674 0.155541 0.929054 O\n0.155541 0.016674 0.398731 O\n0.601269 0.983326 0.070946 O\n0.070946 0.844459 0.601269 O\n0.844459 0.070946 0.983326 O\n0.983326 0.601269 0.844459 O\n0.983326 0.070946 0.601269 O\n0.844459 0.601269 0.070946 O\n0.070946 0.983326 0.844459 O\n0.601269 0.844459 0.983326 O\n0.070946 0.601269 0.983326 O\n0.601269 0.070946 0.844459 O\n0.983326 0.844459 0.070946 O\n0.844459 0.983326 0.601269 O\n",
"nsites": 208,
"nelements": 6,
"elements": [
"Cr",
"Ni",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-N-Ni-O",
"density": 1.5738193318445821,
"density_atomic": 0.09387943663216358,
"volume": 2215.607671517898,
"volume_molar": 6.4147602244310695,
"formula_full": "Cr4 Ni4 H128 N26 Cl22 O24",
"formula_reduced": "Cr2Ni2H64N13Cl11O12",
"formula_anonymous": "A2B2C11D12E13F64",
"energy": -1062.50436038,
"energy_per_atom": -5.108194040288462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1004.9623603799998,
"band_gap": 3.7261,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9999988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.197000Z",
"spacegroup": 203
},
{
"id": "mp-782822",
"created_at": "2022-09-04T14:43:35.432442Z",
"structure_string": "Co8 P8 H48 O52\n1.0\n18.529001 0.000000 0.000000\n0.000000 7.245280 0.000000\n0.000000 6.930814 7.661381\nCo P H O\n8 8 48 52\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.755637 0.675353 0.524389 Co\n0.255637 0.324647 0.975611 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.744363 0.675353 0.024389 Co\n0.244363 0.324647 0.475611 Co\n0.604082 0.848685 0.318280 P\n0.597640 0.501524 0.700802 P\n0.097640 0.498476 0.799198 P\n0.104082 0.151315 0.181720 P\n0.895918 0.848685 0.818280 P\n0.902360 0.501524 0.200802 P\n0.402360 0.498476 0.299198 P\n0.395918 0.151315 0.681720 P\n0.673395 0.067627 0.927472 H\n0.835510 0.704753 0.295705 H\n0.712192 0.935906 0.106411 H\n0.853346 0.316221 0.790149 H\n0.232814 0.803820 0.347676 H\n0.889034 0.735332 0.404336 H\n0.008726 0.779527 0.379795 H\n0.267395 0.627775 0.537790 H\n0.996967 0.573580 0.589632 H\n0.428170 0.691075 0.476875 H\n0.369164 0.418207 0.776395 H\n0.886590 0.053487 0.142382 H\n0.869164 0.581793 0.723605 H\n0.386590 0.946513 0.357618 H\n0.496967 0.426420 0.910368 H\n0.767395 0.372225 0.962210 H\n0.928170 0.308925 0.023125 H\n0.508726 0.220473 0.120205 H\n0.389034 0.264668 0.095664 H\n0.353346 0.683779 0.709851 H\n0.732814 0.196180 0.152324 H\n0.212192 0.064094 0.393589 H\n0.173395 0.932373 0.572528 H\n0.335510 0.295247 0.204295 H\n0.664490 0.704753 0.795705 H\n0.826605 0.067627 0.427472 H\n0.787808 0.935906 0.606411 H\n0.267186 0.803820 0.847676 H\n0.646654 0.316221 0.290149 H\n0.610966 0.735332 0.904336 H\n0.491274 0.779527 0.879795 H\n0.071830 0.691075 0.976875 H\n0.232605 0.627775 0.037790 H\n0.503033 0.573580 0.089632 H\n0.613410 0.053487 0.642382 H\n0.130836 0.418207 0.276395 H\n0.113410 0.946513 0.857618 H\n0.630836 0.581793 0.223605 H\n0.571830 0.308925 0.523125 H\n0.003033 0.426420 0.410368 H\n0.732605 0.372225 0.462210 H\n0.991274 0.220473 0.620205 H\n0.110966 0.264668 0.595664 H\n0.767186 0.196180 0.652324 H\n0.146654 0.683779 0.209851 H\n0.287808 0.064094 0.893589 H\n0.164490 0.295247 0.704295 H\n0.326605 0.932373 0.072528 H\n0.575200 0.808531 0.200157 O\n0.590100 0.219001 0.835799 O\n0.280532 0.016205 0.007641 O\n0.587277 0.577670 0.512337 O\n0.260305 0.648450 0.434545 O\n0.841324 0.786961 0.343744 O\n0.037941 0.364365 0.786698 O\n0.065696 0.951485 0.195726 O\n0.687030 0.883152 0.301647 O\n0.830094 0.473770 0.739339 O\n0.976134 0.727331 0.476533 O\n0.173261 0.404978 0.804855 O\n0.919719 0.159155 0.041228 O\n0.673261 0.595022 0.695145 O\n0.330094 0.526230 0.760661 O\n0.419719 0.840845 0.458772 O\n0.476134 0.272669 0.023467 O\n0.187030 0.116848 0.198353 O\n0.537941 0.635635 0.713302 O\n0.565696 0.048515 0.304274 O\n0.087277 0.422330 0.987663 O\n0.341324 0.213039 0.156256 O\n0.760305 0.351550 0.065455 O\n0.090100 0.780999 0.664201 O\n0.780532 0.983795 0.492359 O\n0.075200 0.191469 0.299843 O\n0.924800 0.808531 0.700157 O\n0.219468 0.016205 0.507641 O\n0.909900 0.219001 0.335799 O\n0.239695 0.648450 0.934545 O\n0.658676 0.786961 0.843744 O\n0.912723 0.577670 0.012337 O\n0.434304 0.951485 0.695726 O\n0.462059 0.364365 0.286698 O\n0.812970 0.883152 0.801647 O\n0.523866 0.727331 0.976533 O\n0.580281 0.159155 0.541228 O\n0.669906 0.473770 0.239339 O\n0.326739 0.404978 0.304855 O\n0.080281 0.840845 0.958772 O\n0.826739 0.595022 0.195145 O\n0.023866 0.272669 0.523467 O\n0.169906 0.526230 0.260661 O\n0.312970 0.116848 0.698353 O\n0.934304 0.048515 0.804274 O\n0.962059 0.635635 0.213302 O\n0.158676 0.213039 0.656256 O\n0.739695 0.351550 0.565455 O\n0.412723 0.422330 0.487663 O\n0.719468 0.983795 0.992359 O\n0.409900 0.780999 0.164201 O\n0.424800 0.191469 0.799843 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 2.5825442283942843,
"density_atomic": 0.11278302799890372,
"volume": 1028.5235470103494,
"volume_molar": 5.339580668164483,
"formula_full": "Co8 P8 H48 O52",
"formula_reduced": "Co2P2H12O13",
"formula_anonymous": "A2B2C12D13",
"energy": -706.2937498399999,
"energy_per_atom": -6.08873922275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.46574984,
"band_gap": 3.0964,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000319,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.567000Z",
"spacegroup": 14
},
{
"id": "mp-721158",
"created_at": "2022-09-04T14:43:14.792332Z",
"structure_string": "Mg8 P8 H48 O52\n1.0\n18.442458 0.000000 0.000000\n0.000000 7.278800 0.000000\n0.000000 6.921516 7.682848\nMg P H O\n8 8 48 52\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.756458 0.327420 0.975661 Mg\n0.743542 0.327420 0.475661 Mg\n0.243542 0.672580 0.024339 Mg\n0.256458 0.672580 0.524339 Mg\n0.596785 0.498704 0.798883 P\n0.903215 0.498704 0.298883 P\n0.403215 0.501296 0.201117 P\n0.096785 0.501296 0.701117 P\n0.604921 0.153554 0.178650 P\n0.895079 0.153554 0.678650 P\n0.395079 0.846446 0.821350 P\n0.104921 0.846446 0.321350 P\n0.495819 0.576408 0.586357 H\n0.004181 0.576408 0.086357 H\n0.504181 0.423592 0.413643 H\n0.995819 0.423592 0.913643 H\n0.510856 0.784518 0.379610 H\n0.989144 0.784518 0.879610 H\n0.489144 0.215482 0.620390 H\n0.010856 0.215482 0.120390 H\n0.888727 0.267471 0.099704 H\n0.611273 0.267471 0.599704 H\n0.111273 0.732529 0.900296 H\n0.388727 0.732529 0.400296 H\n0.835427 0.299008 0.207471 H\n0.664573 0.299008 0.707471 H\n0.164573 0.700992 0.792529 H\n0.335427 0.700992 0.292529 H\n0.856714 0.679086 0.717767 H\n0.643286 0.679086 0.217767 H\n0.143286 0.320914 0.282233 H\n0.356714 0.320914 0.782233 H\n0.870375 0.418568 0.775386 H\n0.629625 0.418568 0.275386 H\n0.129625 0.581432 0.224614 H\n0.370375 0.581432 0.724614 H\n0.789032 0.059755 0.895535 H\n0.710968 0.059755 0.395535 H\n0.210968 0.940245 0.104465 H\n0.289032 0.940245 0.604465 H\n0.829539 0.932613 0.071421 H\n0.670461 0.932613 0.571421 H\n0.170461 0.067387 0.928579 H\n0.329539 0.067387 0.428579 H\n0.385094 0.047124 0.141390 H\n0.114906 0.047124 0.641390 H\n0.614906 0.952876 0.858610 H\n0.885094 0.952876 0.358610 H\n0.426638 0.299986 0.033601 H\n0.073362 0.299986 0.533601 H\n0.573362 0.700014 0.966399 H\n0.926638 0.700014 0.466399 H\n0.742296 0.640646 0.035971 H\n0.757704 0.640646 0.535971 H\n0.257704 0.359354 0.964029 H\n0.242296 0.359354 0.464029 H\n0.764634 0.815099 0.838182 H\n0.735366 0.815099 0.338182 H\n0.235366 0.184901 0.161818 H\n0.264634 0.184901 0.661818 H\n0.574053 0.182088 0.300752 O\n0.925947 0.182088 0.800752 O\n0.425947 0.817912 0.699248 O\n0.074053 0.817912 0.199248 O\n0.688356 0.129315 0.191293 O\n0.811644 0.129315 0.691293 O\n0.311644 0.870685 0.808707 O\n0.188356 0.870685 0.308707 O\n0.673611 0.410948 0.805184 O\n0.826389 0.410948 0.305184 O\n0.326389 0.589052 0.194816 O\n0.173611 0.589052 0.694816 O\n0.585613 0.424415 0.986678 O\n0.914387 0.424415 0.486678 O\n0.414387 0.575585 0.013322 O\n0.085613 0.575585 0.513322 O\n0.569184 0.953278 0.189231 O\n0.930816 0.953278 0.689231 O\n0.430816 0.046722 0.810769 O\n0.069184 0.046722 0.310769 O\n0.587789 0.777984 0.662377 O\n0.912211 0.777984 0.162377 O\n0.412211 0.222016 0.337623 O\n0.087789 0.222016 0.837623 O\n0.538021 0.358462 0.789084 O\n0.961979 0.358462 0.289084 O\n0.461979 0.641538 0.210916 O\n0.038021 0.641538 0.710916 O\n0.477283 0.734995 0.474069 O\n0.022717 0.734995 0.974069 O\n0.522717 0.265005 0.525931 O\n0.977283 0.265005 0.025931 O\n0.840373 0.220555 0.156631 O\n0.659627 0.220555 0.656631 O\n0.159627 0.779445 0.843369 O\n0.340373 0.779445 0.343369 O\n0.833494 0.520686 0.772621 O\n0.666506 0.520686 0.272621 O\n0.166506 0.479314 0.227379 O\n0.333494 0.479314 0.727379 O\n0.783794 0.021539 0.006708 O\n0.716206 0.021539 0.506708 O\n0.216206 0.978461 0.993292 O\n0.283794 0.978461 0.493292 O\n0.420328 0.154719 0.045798 O\n0.079672 0.154719 0.545798 O\n0.579672 0.845281 0.954202 O\n0.920328 0.845281 0.454202 O\n0.743119 0.652640 0.935831 O\n0.756881 0.652640 0.435831 O\n0.256881 0.347360 0.064169 O\n0.243119 0.347360 0.564169 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.1294636115154,
"density_atomic": 0.1124752996031919,
"volume": 1031.337550637723,
"volume_molar": 5.354189569839652,
"formula_full": "Mg8 P8 H48 O52",
"formula_reduced": "Mg2P2H12O13",
"formula_anonymous": "A2B2C12D13",
"energy": -698.9352226100001,
"energy_per_atom": -6.025303643189656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -663.21122261,
"band_gap": 4.666300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.638000Z",
"spacegroup": 14
},
{
"id": "mp-1224748",
"created_at": "2022-09-04T14:42:03.225066Z",
"structure_string": "K4 H28 Rh4 N24 O34\n1.0\n7.624634 0.019078 -0.647390\n-2.824753 8.849814 -0.112805\n0.145972 0.092356 16.978792\nK H Rh N O\n4 28 4 24 34\ndirect\n0.100012 0.387346 0.826794 K\n0.899988 0.612654 0.173206 K\n0.581252 0.270949 0.946648 K\n0.418748 0.729051 0.053352 K\n0.139114 0.846558 0.864471 H\n0.860886 0.153442 0.135529 H\n0.674411 0.359667 0.603643 H\n0.325589 0.640333 0.396357 H\n0.682067 0.761918 0.695585 H\n0.317933 0.238082 0.304415 H\n0.989477 0.599008 0.617365 H\n0.010523 0.400992 0.382635 H\n0.076024 0.864996 0.770241 H\n0.923976 0.135004 0.229759 H\n0.765713 0.944192 0.724434 H\n0.234287 0.055808 0.275566 H\n0.688691 0.226199 0.667216 H\n0.311309 0.773801 0.332784 H\n0.079255 0.999579 0.836443 H\n0.920745 0.000421 0.163557 H\n0.639701 0.181048 0.572268 H\n0.360299 0.818952 0.427732 H\n0.063628 0.595088 0.535689 H\n0.936372 0.404912 0.464311 H\n0.553136 0.844423 0.743011 H\n0.446864 0.155577 0.256989 H\n0.363322 0.324325 0.489540 H\n0.636678 0.675675 0.510459 H\n0.157054 0.197936 0.492723 H\n0.842946 0.802064 0.507277 H\n0.339848 0.140799 0.478872 H\n0.660152 0.859201 0.521128 H\n0.777300 0.773810 0.850467 Rh\n0.222700 0.226190 0.149533 Rh\n0.335985 0.200044 0.631518 Rh\n0.664015 0.799956 0.368482 Rh\n0.379275 0.430790 0.645693 N\n0.620725 0.569210 0.354307 N\n0.295130 0.218886 0.507674 N\n0.704870 0.781114 0.492326 N\n0.508830 0.669557 0.868502 N\n0.491170 0.330443 0.131498 N\n0.056100 0.150760 0.637591 N\n0.943900 0.849240 0.362409 N\n0.052256 0.885424 0.827425 N\n0.947744 0.114576 0.172575 N\n0.805298 0.582807 0.795933 N\n0.194702 0.417193 0.204067 N\n0.300679 0.970970 0.615216 N\n0.699321 0.029030 0.384784 N\n0.398008 0.176408 0.749599 N\n0.601992 0.823592 0.250401 N\n0.684492 0.839812 0.739151 N\n0.315508 0.160188 0.260849 N\n0.876722 0.711946 0.956280 N\n0.123278 0.288054 0.043720 N\n0.760567 0.973028 0.901394 N\n0.239433 0.026972 0.098606 N\n0.619717 0.248280 0.616821 N\n0.380283 0.751720 0.383179 N\n0.330983 0.228754 0.804096 O\n0.669017 0.771246 0.195904 O\n0.879891 0.598830 0.732229 O\n0.120109 0.401170 0.267771 O\n0.513332 0.108205 0.766542 O\n0.486668 0.891795 0.233458 O\n0.493510 0.516249 0.604350 O\n0.506490 0.483751 0.395650 O\n0.657540 0.971902 0.955189 O\n0.342460 0.028098 0.044811 O\n0.954575 0.107043 0.575417 O\n0.045425 0.892957 0.424583 O\n0.760049 0.456509 0.826691 O\n0.239951 0.543491 0.173309 O\n0.464044 0.553255 0.908381 O\n0.535956 0.446745 0.091619 O\n0.388371 0.723572 0.838957 O\n0.611629 0.276428 0.161043 O\n0.182024 0.876854 0.650006 O\n0.817976 0.123146 0.349994 O\n0.298247 0.483508 0.693849 O\n0.701753 0.516492 0.306151 O\n0.853003 0.095226 0.875156 O\n0.146997 0.904774 0.124844 O\n0.022349 0.676039 0.957580 O\n0.977651 0.323961 0.042419 O\n0.401609 0.930508 0.570775 O\n0.598391 0.069492 0.429225 O\n0.949783 0.573114 0.561736 O\n0.050217 0.426886 0.438264 O\n0.796436 0.711616 0.017434 O\n0.203564 0.288384 0.982566 O\n0.986423 0.158682 0.701385 O\n0.013577 0.841318 0.298615 O\n",
"nsites": 94,
"nelements": 5,
"elements": [
"K",
"H",
"Rh",
"N",
"O"
],
"chemical_system": "H-K-N-O-Rh",
"density": 2.136138825727167,
"density_atomic": 0.0819050516152608,
"volume": 1147.670359107443,
"volume_molar": 7.352587711302946,
"formula_full": "K4 H28 Rh4 N24 O34",
"formula_reduced": "K2H14Rh2N12O17",
"formula_anonymous": "A2B2C12D14E17",
"energy": -574.9436673499999,
"energy_per_atom": -6.116421993085106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.58566735,
"band_gap": 2.4701,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.861000Z",
"spacegroup": 2
},
{
"id": "mp-1217513",
"created_at": "2022-09-04T14:46:05.742452Z",
"structure_string": "Te15 Mo2 Br12 O2\n1.0\n-0.004225 8.182497 0.005574\n7.476378 2.050879 13.266857\n7.786857 -2.051693 -3.225731\nTe Mo Br O\n15 2 12 2\ndirect\n0.694594 0.843998 0.627567 Te\n0.196734 0.844138 0.628277 Te\n0.308076 0.148540 0.386339 Te\n0.809489 0.149662 0.383753 Te\n0.944013 0.955991 0.732076 Te\n0.441346 0.961049 0.724027 Te\n0.056647 0.039731 0.269739 Te\n0.558133 0.039817 0.270631 Te\n0.793940 0.700003 0.876733 Te\n0.294310 0.700039 0.877239 Te\n0.203727 0.307149 0.121511 Te\n0.703118 0.307947 0.119852 Te\n0.074763 0.754836 0.053269 Te\n0.425336 0.238439 0.940828 Te\n0.925499 0.236513 0.940420 Te\n0.543958 0.500420 0.500380 Mo\n0.045106 0.500510 0.499596 Mo\n0.948533 0.666141 0.466762 Br\n0.451129 0.668068 0.475227 Br\n0.046547 0.332099 0.520773 Br\n0.547084 0.332468 0.522268 Br\n0.075980 0.491506 0.798404 Br\n0.575776 0.494209 0.800448 Br\n0.920689 0.504526 0.196966 Br\n0.422223 0.505960 0.198136 Br\n0.172490 0.100126 0.802238 Br\n0.679281 0.100335 0.802104 Br\n0.819984 0.911188 0.198838 Br\n0.324474 0.910921 0.200341 Br\n0.258941 0.499936 0.499522 O\n0.757480 0.499736 0.499738 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Te",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Mo-O-Te",
"density": 4.9331486088486605,
"density_atomic": 0.029739516414728304,
"volume": 1042.384131863269,
"volume_molar": 20.249625703454857,
"formula_full": "Te15 Mo2 Br12 O2",
"formula_reduced": "Te15Mo2(Br6O)2",
"formula_anonymous": "A2B2C12D15",
"energy": -115.35006591,
"energy_per_atom": -3.720969868064516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.16406591,
"band_gap": 0.1602000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9949044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.293000Z",
"spacegroup": 1
}
]
}