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=formation_energy_per_atom&page=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=12178",
"results": [
{
"id": "mp-530567",
"created_at": "2022-09-04T14:46:10.208545Z",
"structure_string": "Al24 Fe12 O48\n1.0\n5.047901 0.006298 2.911874\n1.684511 4.764792 2.918900\n-0.051593 0.017591 35.043779\nAl Fe O\n24 12 48\ndirect\n0.495098 0.496704 0.083434 Al\n0.495820 0.009175 0.083329 Al\n0.007765 0.498072 0.083087 Al\n0.497580 0.493881 0.251034 Al\n0.500225 0.499939 0.333238 Al\n0.498644 0.002335 0.250775 Al\n0.881610 0.881765 0.142843 Al\n0.004527 0.494969 0.251032 Al\n0.500886 0.502733 0.416160 Al\n0.500660 0.500046 0.499689 Al\n0.501077 0.001544 0.416346 Al\n0.000763 0.502661 0.416245 Al\n0.498163 0.499733 0.583322 Al\n0.500666 0.500580 0.666439 Al\n0.499351 0.999907 0.582929 Al\n0.999926 0.499775 0.582967 Al\n0.500118 0.497943 0.750054 Al\n0.005571 0.498835 0.915969 Al\n0.501426 0.501153 0.832497 Al\n0.501258 0.999187 0.749787 Al\n0.001740 0.497792 0.750152 Al\n0.497481 0.499717 0.916046 Al\n0.496237 0.006840 0.916256 Al\n0.876984 0.877722 0.978027 Al\n0.122012 0.123261 0.022338 Fe\n0.121772 0.120499 0.189336 Fe\n0.496019 0.497630 0.168236 Fe\n0.122535 0.123465 0.355425 Fe\n0.124766 0.124891 0.520547 Fe\n0.880468 0.879551 0.309900 Fe\n0.125637 0.125637 0.687290 Fe\n0.123536 0.123778 0.854614 Fe\n0.875770 0.876327 0.478483 Fe\n0.874053 0.876926 0.645620 Fe\n0.873341 0.873850 0.813212 Fe\n0.501921 0.501816 0.999579 Fe\n0.255781 0.257310 0.046785 O\n0.259678 0.263441 0.118823 O\n0.250962 0.709816 0.048072 O\n0.708283 0.251607 0.048369 O\n0.248657 0.245263 0.216605 O\n0.270328 0.759031 0.119135 O\n0.746612 0.747040 0.043594 O\n0.756589 0.271329 0.119453 O\n0.263136 0.257756 0.286386 O\n0.248318 0.706074 0.216967 O\n0.707925 0.246470 0.216713 O\n0.754698 0.756656 0.119867 O\n0.305040 0.732071 0.288703 O\n0.264099 0.266460 0.378249 O\n0.753495 0.751961 0.207546 O\n0.733693 0.303531 0.288851 O\n0.266244 0.267751 0.450760 O\n0.265890 0.702478 0.377647 O\n0.701262 0.266144 0.378162 O\n0.732727 0.730139 0.289161 O\n0.265552 0.266215 0.544024 O\n0.297738 0.736266 0.455588 O\n0.735345 0.736724 0.382032 O\n0.735884 0.298325 0.455582 O\n0.265355 0.262420 0.617298 O\n0.263393 0.701813 0.544644 O\n0.733466 0.733661 0.455972 O\n0.702004 0.263680 0.544622 O\n0.265131 0.264693 0.711226 O\n0.295638 0.733240 0.622829 O\n0.731973 0.733790 0.549398 O\n0.732742 0.297506 0.622403 O\n0.266473 0.262228 0.784175 O\n0.266085 0.701878 0.711005 O\n0.703121 0.264487 0.711235 O\n0.733479 0.734119 0.622372 O\n0.266704 0.269569 0.876819 O\n0.296692 0.732894 0.788893 O\n0.736407 0.730018 0.716383 O\n0.734037 0.294126 0.789625 O\n0.268264 0.702449 0.876317 O\n0.264264 0.266309 0.950738 O\n0.700973 0.268744 0.876884 O\n0.736444 0.732323 0.789084 O\n0.258558 0.760840 0.952742 O\n0.727086 0.730547 0.885682 O\n0.760311 0.259638 0.952678 O\n0.758058 0.758538 0.953667 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.108099098205873,
"density_atomic": 0.0996382051654985,
"volume": 843.0501117565946,
"volume_molar": 6.044007667538028,
"formula_full": "Al24 Fe12 O48",
"formula_reduced": "Al2FeO4",
"formula_anonymous": "AB2C4",
"energy": -670.12620284,
"energy_per_atom": -7.977692890952381,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.07820284,
"band_gap": 0.5183000000000009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9999492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.231000Z",
"spacegroup": 156
},
{
"id": "mp-1211591",
"created_at": "2022-09-04T14:46:10.211033Z",
"structure_string": "La12 Ga8 Rh8\n1.0\n5.779376 0.000000 0.000000\n0.000000 8.373777 0.000000\n0.000000 0.000000 13.690597\nLa Ga Rh\n12 8 8\ndirect\n0.647445 0.251671 0.250000 La\n0.352555 0.748329 0.750000 La\n0.352555 0.751671 0.250000 La\n0.647445 0.248329 0.750000 La\n0.154672 0.397547 0.095100 La\n0.845328 0.602453 0.904900 La\n0.845328 0.602453 0.595100 La\n0.845328 0.897547 0.404900 La\n0.154672 0.397547 0.404900 La\n0.154672 0.102453 0.595100 La\n0.154672 0.102453 0.904900 La\n0.845328 0.897547 0.095100 La\n0.151000 0.103507 0.250000 Ga\n0.849000 0.896493 0.750000 Ga\n0.849000 0.603507 0.250000 Ga\n0.151000 0.396493 0.750000 Ga\n0.643702 0.250000 0.000000 Ga\n0.356298 0.750000 0.000000 Ga\n0.356298 0.750000 0.500000 Ga\n0.643702 0.250000 0.500000 Ga\n0.375002 0.033618 0.091510 Rh\n0.624998 0.966382 0.908490 Rh\n0.624998 0.966382 0.591510 Rh\n0.624998 0.533618 0.408490 Rh\n0.375002 0.033618 0.408490 Rh\n0.375002 0.466382 0.591510 Rh\n0.375002 0.466382 0.908490 Rh\n0.624998 0.533618 0.091510 Rh\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Ga",
"Rh"
],
"chemical_system": "Ga-La-Rh",
"density": 7.638783076827115,
"density_atomic": 0.04226037081498582,
"volume": 662.5592596568274,
"volume_molar": 14.250089726767156,
"formula_full": "La12 Ga8 Rh8",
"formula_reduced": "La3(GaRh)2",
"formula_anonymous": "A2B2C3",
"energy": -163.77255862,
"energy_per_atom": -5.849019950714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.77255862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.218000Z",
"spacegroup": 57
},
{
"id": "mp-1185719",
"created_at": "2022-09-04T14:46:10.215351Z",
"structure_string": "Mg16 Al12 Zn1\n1.0\n5.251840 -7.387771 0.000000\n5.251840 7.387771 0.000000\n-5.140548 0.000000 7.465638\nMg Al Zn\n16 12 1\ndirect\n0.409948 0.409948 0.705976 Mg\n0.997240 0.997240 0.997240 Mg\n0.684670 0.684670 0.285704 Mg\n0.997693 0.997693 0.344229 Mg\n0.597319 0.317839 0.998810 Mg\n0.705976 0.409948 0.409948 Mg\n0.317839 0.998810 0.597319 Mg\n0.344229 0.997693 0.997693 Mg\n0.684670 0.285704 0.684670 Mg\n0.998810 0.597319 0.317839 Mg\n0.597319 0.998810 0.317839 Mg\n0.285704 0.684670 0.684670 Mg\n0.997693 0.344229 0.997693 Mg\n0.998810 0.317839 0.597319 Mg\n0.409948 0.705976 0.409948 Mg\n0.317839 0.597319 0.998810 Mg\n0.358391 0.358391 0.170803 Al\n0.185507 0.185507 0.810373 Al\n0.816331 0.633232 0.001370 Al\n0.001370 0.816331 0.633232 Al\n0.358391 0.170803 0.358391 Al\n0.001370 0.633232 0.816331 Al\n0.185507 0.810373 0.185507 Al\n0.810373 0.185507 0.185507 Al\n0.633232 0.001370 0.816331 Al\n0.170803 0.358391 0.358391 Al\n0.816331 0.001370 0.633232 Al\n0.633232 0.816331 0.001370 Al\n0.683453 0.683453 0.683453 Zn\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Zn"
],
"chemical_system": "Al-Mg-Zn",
"density": 2.230203623229246,
"density_atomic": 0.050058307626261594,
"volume": 579.3244193654285,
"volume_molar": 12.030252410772004,
"formula_full": "Mg16 Al12 Zn1",
"formula_reduced": "Mg16Al12Zn",
"formula_anonymous": "AB12C16",
"energy": -72.46697612,
"energy_per_atom": -2.4988612455172414,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.46697612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012795,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.131000Z",
"spacegroup": 160
},
{
"id": "mp-753679",
"created_at": "2022-09-04T14:46:10.217315Z",
"structure_string": "Nb4 V4 O16\n1.0\n-0.025396 -5.360577 -3.790550\n-6.290406 0.697043 4.659364\n-0.000055 3.928170 -5.555231\nNb V O\n4 4 16\ndirect\n0.761964 0.529202 0.264612 Nb\n0.511394 0.029283 0.014636 Nb\n0.262216 0.529154 0.764587 Nb\n0.011712 0.029212 0.514607 Nb\n0.618904 0.243069 0.621538 V\n0.869737 0.744487 0.872248 V\n0.369808 0.744479 0.372244 V\n0.119191 0.243209 0.121614 V\n0.442657 0.488425 0.244174 O\n0.195089 0.989124 0.994548 O\n0.942325 0.489958 0.744943 O\n0.693364 0.988131 0.494049 O\n0.288388 0.986082 0.493068 O\n0.039390 0.486563 0.243290 O\n0.789110 0.985015 0.992534 O\n0.537511 0.484971 0.742503 O\n0.869314 0.744401 0.570473 O\n0.620018 0.244419 0.320658 O\n0.369659 0.744448 0.070587 O\n0.119213 0.244435 0.820668 O\n0.869336 0.744398 0.173931 O\n0.620036 0.244420 0.923760 O\n0.369677 0.744449 0.673867 O\n0.119230 0.244433 0.423768 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Nb",
"V",
"O"
],
"chemical_system": "Nb-O-V",
"density": 4.903336403017587,
"density_atomic": 0.08524192690495394,
"volume": 281.55158935766866,
"volume_molar": 7.064763759639994,
"formula_full": "Nb4 V4 O16",
"formula_reduced": "NbVO4",
"formula_anonymous": "ABC4",
"energy": -223.5677383,
"energy_per_atom": -9.315322429166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.7757383,
"band_gap": 0.6845000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.637000Z",
"spacegroup": 35
},
{
"id": "mp-1224625",
"created_at": "2022-09-04T14:46:10.224012Z",
"structure_string": "K8 Nd3 Si12 O33\n1.0\n7.022745 0.000000 0.000000\n2.165589 11.407488 0.000000\n0.422540 0.439140 11.819979\nK Nd Si O\n8 3 12 33\ndirect\n0.988294 0.664544 0.993986 K\n0.998763 0.331461 0.003019 K\n0.832039 0.185545 0.726484 K\n0.155554 0.804768 0.256601 K\n0.264177 0.586982 0.520752 K\n0.746250 0.370131 0.476661 K\n0.198448 0.861890 0.730295 K\n0.791014 0.125248 0.290677 K\n0.477985 0.484310 0.831331 Nd\n0.513843 0.510395 0.167572 Nd\n0.993367 0.000665 0.000882 Nd\n0.296046 0.320982 0.617010 Si\n0.694361 0.673946 0.382038 Si\n0.977540 0.480288 0.746524 Si\n0.012823 0.517260 0.251667 Si\n0.343161 0.134999 0.813391 Si\n0.648044 0.861121 0.185167 Si\n0.666711 0.902480 0.806971 Si\n0.325252 0.093108 0.192829 Si\n0.536906 0.233495 0.010495 Si\n0.451234 0.762919 0.989018 Si\n0.678999 0.695747 0.653241 Si\n0.308967 0.300960 0.344345 Si\n0.469831 0.003119 0.790809 O\n0.523899 0.993187 0.208495 O\n0.489051 0.651566 0.706673 O\n0.495406 0.346653 0.288680 O\n0.459226 0.391673 0.653410 O\n0.525648 0.607609 0.345950 O\n0.809291 0.418738 0.805003 O\n0.181614 0.580207 0.195073 O\n0.692992 0.829002 0.689889 O\n0.297182 0.166726 0.309654 O\n0.887557 0.611420 0.686611 O\n0.100992 0.385342 0.308806 O\n0.480634 0.213881 0.875884 O\n0.507188 0.783687 0.123422 O\n0.236606 0.833354 0.961566 O\n0.751118 0.163292 0.038353 O\n0.300194 0.195192 0.686334 O\n0.692402 0.799844 0.311866 O\n0.855944 0.955167 0.831094 O\n0.139694 0.035361 0.171384 O\n0.622851 0.809556 0.909814 O\n0.364169 0.186157 0.088914 O\n0.075559 0.402484 0.635353 O\n0.915998 0.594218 0.364503 O\n0.474550 0.621026 0.982470 O\n0.513879 0.375597 0.016396 O\n0.143751 0.126300 0.880279 O\n0.848050 0.867532 0.117932 O\n0.671717 0.705723 0.515161 O\n0.313885 0.296120 0.482467 O\n0.141435 0.497167 0.834192 O\n0.848201 0.504743 0.162911 O\n0.814708 0.144611 0.509194 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"K",
"Nd",
"Si",
"O"
],
"chemical_system": "K-Nd-O-Si",
"density": 2.824237515152852,
"density_atomic": 0.05913905795691145,
"volume": 946.9207311486335,
"volume_molar": 10.183017734891406,
"formula_full": "K8 Nd3 Si12 O33",
"formula_reduced": "K8Nd3(Si4O11)3",
"formula_anonymous": "A3B8C12D33",
"energy": -425.59572207,
"energy_per_atom": -7.599923608392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.92472207,
"band_gap": 0.9365,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.124000Z",
"spacegroup": 1
},
{
"id": "mp-28030",
"created_at": "2022-09-04T14:46:10.230829Z",
"structure_string": "Li32 Nb8 O36\n1.0\n5.936665 0.000000 0.000000\n-2.948800 -8.405530 0.000000\n-2.893441 0.211604 -15.101825\nLi Nb O\n32 8 36\ndirect\n0.404555 0.908037 0.643995 Li\n0.595445 0.091963 0.356005 Li\n0.975422 0.841410 0.850893 Li\n0.024578 0.158590 0.149107 Li\n0.132870 0.339606 0.659969 Li\n0.867130 0.660394 0.340031 Li\n0.256933 0.409025 0.845777 Li\n0.743067 0.590975 0.154223 Li\n0.790251 0.124233 0.737814 Li\n0.209749 0.875767 0.262186 Li\n0.330687 0.123496 0.738493 Li\n0.669313 0.876504 0.261507 Li\n0.051220 0.624642 0.760511 Li\n0.948780 0.375358 0.239489 Li\n0.593429 0.622927 0.762736 Li\n0.406571 0.377073 0.237264 Li\n0.434134 0.121970 0.961746 Li\n0.565866 0.878030 0.038254 Li\n0.913565 0.121304 0.975740 Li\n0.086435 0.878696 0.024260 Li\n0.171463 0.627960 0.945981 Li\n0.828537 0.372040 0.054019 Li\n0.675946 0.630205 0.962086 Li\n0.324054 0.369795 0.037914 Li\n0.706535 0.127062 0.539628 Li\n0.293465 0.872938 0.460372 Li\n0.213675 0.126656 0.549800 Li\n0.786325 0.873344 0.450200 Li\n0.938444 0.622895 0.522981 Li\n0.061556 0.377105 0.477019 Li\n0.480611 0.625742 0.542921 Li\n0.519389 0.374258 0.457079 Li\n0.892954 0.876172 0.644650 Nb\n0.256858 0.627296 0.138827 Nb\n0.743142 0.372704 0.861173 Nb\n0.357625 0.624820 0.356547 Nb\n0.642375 0.375180 0.643453 Nb\n0.505011 0.126630 0.150012 Nb\n0.494989 0.873370 0.849988 Nb\n0.107046 0.123828 0.355350 Nb\n0.987648 0.894443 0.344158 O\n0.139856 0.396253 0.142842 O\n0.860144 0.603747 0.857158 O\n0.462977 0.636840 0.054740 O\n0.537023 0.363160 0.945260 O\n0.973861 0.642508 0.059269 O\n0.026139 0.357492 0.940731 O\n0.476429 0.855579 0.357125 O\n0.694020 0.876307 0.750716 O\n0.305980 0.123693 0.249284 O\n0.191850 0.872503 0.747015 O\n0.808150 0.127497 0.252985 O\n0.765732 0.626887 0.656649 O\n0.234268 0.373113 0.343351 O\n0.605722 0.123625 0.842883 O\n0.394278 0.876375 0.157117 O\n0.458012 0.373600 0.752342 O\n0.541988 0.626400 0.247658 O\n0.925316 0.374942 0.749130 O\n0.074684 0.625058 0.250870 O\n0.078831 0.864129 0.556152 O\n0.921169 0.135871 0.443848 O\n0.159772 0.613304 0.444075 O\n0.399436 0.134375 0.440253 O\n0.012352 0.105557 0.655842 O\n0.523571 0.144421 0.642875 O\n0.778475 0.885549 0.940977 O\n0.221525 0.114451 0.059023 O\n0.295178 0.884607 0.936216 O\n0.704822 0.115393 0.063784 O\n0.371573 0.643250 0.843735 O\n0.628427 0.356750 0.156265 O\n0.353957 0.388100 0.563359 O\n0.646043 0.611900 0.436641 O\n0.840228 0.386696 0.555925 O\n0.600564 0.865625 0.559747 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 3.396337760511653,
"density_atomic": 0.10085014189148858,
"volume": 753.5933869262523,
"volume_molar": 5.971375594572414,
"formula_full": "Li32 Nb8 O36",
"formula_reduced": "Li8Nb2O9",
"formula_anonymous": "A2B8C9",
"energy": -520.832405,
"energy_per_atom": -6.853057960526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -496.100405,
"band_gap": 3.1104,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0062399,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.040000Z",
"spacegroup": 2
},
{
"id": "mp-1218544",
"created_at": "2022-09-04T14:46:10.242656Z",
"structure_string": "Sr2 Ca2 Mn2 Ru2 O12\n1.0\n5.692368 0.000000 0.000000\n0.000000 5.643239 0.000000\n0.000000 0.081836 7.647689\nSr Ca Mn Ru O\n2 2 2 2 12\ndirect\n0.966586 0.254093 0.500136 Sr\n0.466586 0.745907 0.499864 Sr\n0.044844 0.244963 0.999363 Ca\n0.544844 0.755037 0.000637 Ca\n0.001574 0.748408 0.753570 Mn\n0.501574 0.251592 0.246430 Mn\n0.000958 0.748839 0.244430 Ru\n0.500958 0.251161 0.755570 Ru\n0.471078 0.337929 0.005328 O\n0.971078 0.662071 0.994672 O\n0.511891 0.181910 0.497265 O\n0.011891 0.818090 0.502735 O\n0.780448 0.047396 0.796565 O\n0.280448 0.952604 0.203435 O\n0.205022 0.472775 0.279294 O\n0.705022 0.527225 0.720706 O\n0.219439 0.452233 0.719725 O\n0.719439 0.547767 0.280275 O\n0.798162 0.030999 0.204026 O\n0.298162 0.969001 0.795974 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Ru",
"O"
],
"chemical_system": "Ca-Mn-O-Ru-Sr",
"density": 5.132995173109283,
"density_atomic": 0.08141011434242162,
"volume": 245.66972005317882,
"volume_molar": 7.397288173150189,
"formula_full": "Sr2 Ca2 Mn2 Ru2 O12",
"formula_reduced": "SrCaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -150.75174464,
"energy_per_atom": -7.537587232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.17174464,
"band_gap": 0.0390999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.122000Z",
"spacegroup": 4
},
{
"id": "mp-765625",
"created_at": "2022-09-04T14:46:10.242966Z",
"structure_string": "Li5 Co2 Ni5 O12\n1.0\n4.362384 2.481523 0.000000\n-4.362384 2.481523 0.000000\n0.000000 1.715325 9.484055\nLi Co Ni O\n5 2 5 12\ndirect\n0.670032 0.835870 0.245767 Li\n0.164130 0.329968 0.754233 Li\n0.083265 0.916735 0.000000 Li\n0.835727 0.665257 0.755558 Li\n0.334743 0.164273 0.244442 Li\n0.247632 0.752368 0.500000 Co\n0.749713 0.250287 0.000000 Co\n0.488299 0.997617 0.754351 Ni\n0.002383 0.511701 0.245649 Ni\n0.418170 0.581830 0.000000 Ni\n0.914481 0.085519 0.500000 Ni\n0.582466 0.417534 0.500000 Ni\n0.761398 0.951945 0.886780 O\n0.534014 0.727557 0.612929 O\n0.398060 0.870959 0.112558 O\n0.048055 0.238602 0.113220 O\n0.272443 0.465986 0.387071 O\n0.129041 0.601940 0.887442 O\n0.884701 0.382134 0.618334 O\n0.701688 0.523759 0.116183 O\n0.617866 0.115299 0.381666 O\n0.973894 0.791096 0.382472 O\n0.476241 0.298312 0.883817 O\n0.208904 0.026106 0.617528 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 5.159703560722613,
"density_atomic": 0.11688128713563145,
"volume": 205.33654777560676,
"volume_molar": 5.152356641154871,
"formula_full": "Li5 Co2 Ni5 O12",
"formula_reduced": "Li5Co2Ni5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -147.62503487,
"energy_per_atom": -6.151043119583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.40003487,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9972937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.333000Z",
"spacegroup": 5
},
{
"id": "mp-849284",
"created_at": "2022-09-04T14:46:10.249419Z",
"structure_string": "Mn12 O5 F19\n1.0\n4.846402 0.000000 0.000000\n-0.137825 5.872586 0.000000\n-0.048957 -0.080058 16.000863\nMn O F\n12 5 19\ndirect\n0.033414 0.808074 0.576628 Mn\n0.983072 0.144420 0.747162 Mn\n0.009561 0.830285 0.906384 Mn\n0.983833 0.839302 0.254316 Mn\n0.996517 0.161238 0.418746 Mn\n0.014540 0.156114 0.091419 Mn\n0.505788 0.648055 0.412299 Mn\n0.487292 0.669390 0.083060 Mn\n0.502869 0.673688 0.761710 Mn\n0.500747 0.351216 0.916001 Mn\n0.491051 0.364077 0.583027 Mn\n0.485373 0.341058 0.248201 Mn\n0.218653 0.110697 0.200344 O\n0.292989 0.625375 0.862744 O\n0.306309 0.603022 0.518886 O\n0.699761 0.611083 0.304173 O\n0.786790 0.875000 0.806254 O\n0.240556 0.895044 0.690188 F\n0.223113 0.879228 0.363960 F\n0.219477 0.884425 0.018496 F\n0.238295 0.121467 0.856455 F\n0.239455 0.111879 0.528656 F\n0.268110 0.404417 0.697702 F\n0.266931 0.383481 0.358049 F\n0.240164 0.607548 0.192183 F\n0.268688 0.382273 0.028791 F\n0.745403 0.609516 0.977111 F\n0.738314 0.379380 0.806274 F\n0.726287 0.627414 0.649247 F\n0.743595 0.394425 0.475001 F\n0.713420 0.384619 0.139751 F\n0.771747 0.878913 0.471051 F\n0.760423 0.132618 0.631610 F\n0.780913 0.112014 0.974632 F\n0.769088 0.889191 0.140804 F\n0.747464 0.110052 0.308683 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.011785172229737,
"density_atomic": 0.07905152880669049,
"volume": 455.3991623366702,
"volume_molar": 7.617994048826441,
"formula_full": "Mn12 O5 F19",
"formula_reduced": "Mn12O5F19",
"formula_anonymous": "A5B12C19",
"energy": -266.65553099,
"energy_per_atom": -7.407098083055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.42653099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.0018303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.569000Z",
"spacegroup": 1
},
{
"id": "mp-1006815",
"created_at": "2022-09-04T14:46:10.275348Z",
"structure_string": "Cs2 H6\n1.0\n4.342309 -3.174167 0.000000\n4.342309 3.174167 0.000000\n2.022037 0.000000 4.984210\nCs H\n2 6\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.250000 0.137166 0.362834 H\n0.362834 0.250000 0.137166 H\n0.862834 0.637166 0.750000 H\n0.637166 0.750000 0.862834 H\n0.750000 0.862834 0.637166 H\n0.137166 0.362834 0.250000 H\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cs",
"H"
],
"chemical_system": "Cs-H",
"density": 3.2856043053726403,
"density_atomic": 0.0582254913570351,
"volume": 137.39686542007,
"volume_molar": 10.342790794280475,
"formula_full": "Cs2 H6",
"formula_reduced": "CsH3",
"formula_anonymous": "AB3",
"energy": -16.86358258,
"energy_per_atom": -2.1079478225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.78958258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.260000Z",
"spacegroup": 167
},
{
"id": "mp-1071839",
"created_at": "2022-09-04T14:46:10.275641Z",
"structure_string": "U1 Cu4 Au1\n1.0\n0.000000 3.573352 3.573352\n3.573352 0.000000 3.573352\n3.573352 3.573352 0.000000\nU Cu Au\n1 4 1\ndirect\n0.000000 0.000000 0.000000 U\n0.623931 0.623931 0.128206 Cu\n0.623931 0.128206 0.623931 Cu\n0.128206 0.623931 0.623931 Cu\n0.623931 0.623931 0.623931 Cu\n0.250000 0.250000 0.250000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Cu",
"Au"
],
"chemical_system": "Au-Cu-U",
"density": 12.540765331873496,
"density_atomic": 0.0657497122830924,
"volume": 91.25515217718916,
"volume_molar": 9.159189524770893,
"formula_full": "U1 Cu4 Au1",
"formula_reduced": "UCu4Au",
"formula_anonymous": "ABC4",
"energy": -31.18292238,
"energy_per_atom": -5.19715373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.18292238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5130297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.159000Z",
"spacegroup": 216
},
{
"id": "mp-613612",
"created_at": "2022-09-04T14:46:10.297901Z",
"structure_string": "Yb2 Fe8 Ge4\n1.0\n7.226525 0.000000 0.000000\n0.000000 7.226525 0.000000\n0.000000 0.000000 3.847575\nYb Fe Ge\n2 8 4\ndirect\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.408109 0.858614 0.500000 Fe\n0.858614 0.408109 0.500000 Fe\n0.641386 0.908109 0.000000 Fe\n0.091891 0.358614 0.000000 Fe\n0.358614 0.091891 0.000000 Fe\n0.591891 0.141386 0.500000 Fe\n0.141386 0.591891 0.500000 Fe\n0.908109 0.641386 0.000000 Fe\n0.284485 0.284485 0.500000 Ge\n0.784485 0.215515 0.000000 Ge\n0.215515 0.784485 0.000000 Ge\n0.715515 0.715515 0.500000 Ge\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ge-Yb",
"density": 8.953478923471131,
"density_atomic": 0.06967579337498395,
"volume": 200.93061480698532,
"volume_molar": 8.643088895435755,
"formula_full": "Yb2 Fe8 Ge4",
"formula_reduced": "Yb(Fe2Ge)2",
"formula_anonymous": "AB2C4",
"energy": -92.46152164,
"energy_per_atom": -6.604394402857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.46152164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.6831636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.860000Z",
"spacegroup": 136
}
]
}