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=-energy_above_hull&page=11498",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=11496",
"results": [
{
"id": "mp-672187",
"created_at": "2022-09-04T14:48:21.382888Z",
"structure_string": "Pr4 Pd4 Pb2\n1.0\n8.105656 0.000000 0.000000\n0.000000 8.105656 0.000000\n0.000000 0.000000 3.804276\nPr Pd Pb\n4 4 2\ndirect\n0.323700 0.823700 0.500000 Pr\n0.676300 0.176300 0.500000 Pr\n0.823700 0.676300 0.500000 Pr\n0.176300 0.323700 0.500000 Pr\n0.877462 0.377462 0.000000 Pd\n0.622538 0.877462 0.000000 Pd\n0.377462 0.122538 0.000000 Pd\n0.122538 0.622538 0.000000 Pd\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Pr",
"Pd",
"Pb"
],
"chemical_system": "Pb-Pd-Pr",
"density": 9.32563304495624,
"density_atomic": 0.04000844254666288,
"volume": 249.9472452179747,
"volume_molar": 15.052174932768807,
"formula_full": "Pr4 Pd4 Pb2",
"formula_reduced": "Pr2Pd2Pb",
"formula_anonymous": "AB2C2",
"energy": -55.01618759,
"energy_per_atom": -5.501618759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.01618759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0606457,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:35.200000Z",
"spacegroup": 127
},
{
"id": "mp-997092",
"created_at": "2022-09-04T14:48:21.384871Z",
"structure_string": "Au2 Cl2 O4\n1.0\n3.669377 -5.596219 0.000000\n3.669377 5.596219 0.000000\n0.000000 0.000000 4.126794\nAu Cl O\n2 2 4\ndirect\n0.267559 0.267559 0.000000 Au\n0.732441 0.732441 0.500000 Au\n0.625259 0.374741 0.250000 Cl\n0.374741 0.625259 0.750000 Cl\n0.811924 0.012289 0.785519 O\n0.188076 0.987711 0.285519 O\n0.012289 0.811924 0.214481 O\n0.987711 0.188076 0.714481 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Au",
"Cl",
"O"
],
"chemical_system": "Au-Cl-O",
"density": 5.181325699434015,
"density_atomic": 0.04720197437747612,
"volume": 169.48443588447535,
"volume_molar": 12.75823911906882,
"formula_full": "Au2 Cl2 O4",
"formula_reduced": "AuClO2",
"formula_anonymous": "ABC2",
"energy": -32.31446323,
"energy_per_atom": -4.03930790375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.44246323,
"band_gap": 0.8999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:55.599000Z",
"spacegroup": 20
},
{
"id": "mp-1206429",
"created_at": "2022-09-04T14:48:21.387700Z",
"structure_string": "Li2 U1 N2\n1.0\n1.746503 -3.025032 0.000000\n1.746503 3.025032 0.000000\n0.000000 0.000000 5.545246\nLi U N\n2 1 2\ndirect\n0.333333 0.666667 0.605858 Li\n0.666667 0.333333 0.394142 Li\n0.000000 0.000000 0.000000 U\n0.333333 0.666667 0.225726 N\n0.666667 0.333333 0.774274 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"U",
"N"
],
"chemical_system": "Li-N-U",
"density": 7.933039045141573,
"density_atomic": 0.08533356356389371,
"volume": 58.59359191364648,
"volume_molar": 7.057177162759537,
"formula_full": "Li2 U1 N2",
"formula_reduced": "Li2UN2",
"formula_anonymous": "AB2C2",
"energy": -37.121534180000005,
"energy_per_atom": -7.424306836000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.39953418,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0012454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.103000Z",
"spacegroup": 164
},
{
"id": "mp-625860",
"created_at": "2022-09-04T14:48:21.397286Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.354607 0.000000 0.000000\n-0.198498 6.471307 0.000000\n-0.188701 -0.091638 11.316111\nSr H O\n2 32 20\ndirect\n0.004195 0.992117 0.738952 Sr\n0.014977 0.994976 0.260464 Sr\n0.969028 0.442708 0.625814 H\n0.728399 0.380980 0.641702 H\n0.278495 0.598616 0.646916 H\n0.148317 0.675243 0.534094 H\n0.400426 0.266893 0.647081 H\n0.453714 0.026488 0.627391 H\n0.604138 0.711700 0.646058 H\n0.677426 0.853992 0.536784 H\n0.291179 0.390698 0.149764 H\n0.031139 0.361496 0.130541 H\n0.958703 0.595435 0.139174 H\n0.701149 0.604992 0.151253 H\n0.577880 0.057085 0.137555 H\n0.723352 0.152911 0.040654 H\n0.389319 0.731511 0.158572 H\n0.305470 0.859184 0.047333 H\n0.040402 0.547095 0.372139 H\n0.284666 0.610230 0.356379 H\n0.729056 0.395520 0.346635 H\n0.859706 0.321751 0.460053 H\n0.612919 0.733186 0.357040 H\n0.563522 0.972938 0.375888 H\n0.404978 0.284651 0.354594 H\n0.334325 0.149355 0.467407 H\n0.718699 0.630362 0.853661 H\n0.847702 0.719538 0.966149 H\n0.308588 0.361995 0.849762 H\n0.169539 0.278306 0.957129 H\n0.396878 0.717901 0.854084 H\n0.371807 0.969051 0.873737 H\n0.646894 0.029865 0.875708 H\n0.629234 0.281466 0.851814 H\n0.504885 0.488583 0.681011 O\n0.480761 0.526675 0.187184 O\n0.500961 0.514684 0.318534 O\n0.513079 0.493733 0.813082 O\n0.866962 0.322731 0.615390 O\n0.139975 0.660793 0.621811 O\n0.336443 0.125878 0.621633 O\n0.662102 0.855791 0.624849 O\n0.164139 0.293160 0.120638 O\n0.840673 0.685418 0.128403 O\n0.717311 0.126011 0.126514 O\n0.325039 0.871921 0.133856 O\n0.141526 0.668719 0.378391 O\n0.868373 0.335822 0.372142 O\n0.678915 0.872231 0.384267 O\n0.347772 0.143190 0.379628 O\n0.829641 0.737423 0.879806 O\n0.195279 0.256054 0.872101 O\n0.303700 0.832476 0.881743 O\n0.721277 0.164513 0.880682 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.8822569464065495,
"density_atomic": 0.11604217515975561,
"volume": 465.3480506174418,
"volume_molar": 5.189613820758963,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.00272247000004,
"energy_per_atom": -5.277828193888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.26272247,
"band_gap": 3.4038,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.704000Z",
"spacegroup": 1
},
{
"id": "mp-1220350",
"created_at": "2022-09-04T14:48:21.406382Z",
"structure_string": "Nd2 Ga7 Pd1\n1.0\n4.310509 0.000000 0.000000\n0.000000 4.310509 0.000000\n0.000000 0.000000 10.645507\nNd Ga Pd\n2 7 1\ndirect\n0.500000 0.000000 0.751364 Nd\n0.000000 0.500000 0.248636 Nd\n0.000000 0.500000 0.868678 Ga\n0.500000 0.000000 0.363613 Ga\n0.500000 0.000000 0.131322 Ga\n0.000000 0.500000 0.636387 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Pd"
],
"chemical_system": "Ga-Nd-Pd",
"density": 7.412575400901676,
"density_atomic": 0.050556446148793906,
"volume": 197.79871335435163,
"volume_molar": 11.911716939667974,
"formula_full": "Nd2 Ga7 Pd1",
"formula_reduced": "Nd2Ga7Pd",
"formula_anonymous": "AB2C7",
"energy": -41.60483579999999,
"energy_per_atom": -4.160483579999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.60483579999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0355183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.119000Z",
"spacegroup": 115
},
{
"id": "mp-1094734",
"created_at": "2022-09-04T14:48:21.409481Z",
"structure_string": "Ca1 Mg3\n1.0\n0.000000 3.745744 3.745744\n3.745744 0.000000 3.745744\n3.745744 3.745744 0.000000\nCa Mg\n1 3\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7850745722422157,
"density_atomic": 0.03805534978221437,
"volume": 105.1100574003776,
"volume_molar": 15.824689023918838,
"formula_full": "Ca1 Mg3",
"formula_reduced": "CaMg3",
"formula_anonymous": "AB3",
"energy": -7.00439789,
"energy_per_atom": -1.7510994725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.00439789,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.318000Z",
"spacegroup": 225
},
{
"id": "mp-777167",
"created_at": "2022-09-04T14:48:21.437218Z",
"structure_string": "Li16 Ti16 O32\n1.0\n4.642764 0.720358 6.180319\n-4.104192 7.718410 0.039643\n-4.297416 -7.282522 6.222543\nLi Ti O\n16 16 32\ndirect\n0.093139 0.991229 0.257466 Li\n0.233712 0.599852 0.755892 Li\n0.646578 0.777354 0.992150 Li\n0.491266 0.852580 0.511155 Li\n0.248333 0.919102 0.743967 Li\n0.152565 0.281242 0.499137 Li\n0.586708 0.489186 0.761227 Li\n0.501194 0.165570 0.499517 Li\n0.403086 0.522994 0.237504 Li\n0.836767 0.740465 0.519008 Li\n0.748623 0.414680 0.248563 Li\n0.756695 0.764986 0.245661 Li\n0.338619 0.242066 0.014108 Li\n0.905721 0.026308 0.741726 Li\n0.737174 0.104322 0.257063 Li\n0.991089 0.358373 0.012497 Li\n0.311333 0.893051 0.994295 Ti\n0.170475 0.955260 0.504752 Ti\n0.309999 0.552799 0.986942 Ti\n0.172901 0.622906 0.498819 Ti\n0.562153 0.803026 0.742980 Ti\n0.077948 0.654261 0.259171 Ti\n0.415993 0.870339 0.261042 Ti\n0.918541 0.714004 0.771480 Ti\n0.066453 0.304980 0.244994 Ti\n0.566449 0.146353 0.749864 Ti\n0.917794 0.371909 0.761682 Ti\n0.418231 0.214220 0.265294 Ti\n0.817946 0.397070 0.499390 Ti\n0.682929 0.465118 0.009717 Ti\n0.826925 0.062795 0.497582 Ti\n0.674497 0.123054 0.003083 Ti\n0.122290 0.810282 0.876105 O\n0.041370 0.831674 0.632653 O\n0.443323 0.678248 0.868114 O\n0.038501 0.495311 0.627471 O\n0.126134 0.456706 0.872338 O\n0.772057 0.906847 0.872666 O\n0.698246 0.935168 0.622192 O\n0.309381 0.736594 0.376292 O\n0.371828 0.714472 0.625379 O\n0.025476 0.160080 0.623184 O\n0.470715 0.363265 0.888892 O\n0.207852 0.777199 0.130665 O\n0.537220 0.993549 0.126162 O\n0.628118 0.958721 0.369652 O\n0.789571 0.586895 0.883279 O\n0.275113 0.406572 0.372720 O\n0.716283 0.612520 0.636796 O\n0.196858 0.435325 0.121796 O\n0.371940 0.053282 0.628792 O\n0.443705 0.027972 0.880066 O\n0.797842 0.240132 0.878229 O\n0.532501 0.661183 0.122293 O\n0.954085 0.858837 0.376624 O\n0.618334 0.303027 0.381583 O\n0.694993 0.278396 0.629652 O\n0.292350 0.088027 0.385486 O\n0.215202 0.110872 0.134833 O\n0.858990 0.557069 0.140191 O\n0.942334 0.528422 0.380641 O\n0.542543 0.331589 0.135417 O\n0.949279 0.181800 0.370605 O\n0.870743 0.213738 0.125840 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.647438860671533,
"density_atomic": 0.10121506720694126,
"volume": 632.3169244075839,
"volume_molar": 5.949846130801172,
"formula_full": "Li16 Ti16 O32",
"formula_reduced": "LiTiO2",
"formula_anonymous": "ABC2",
"energy": -501.87347104,
"energy_per_atom": -7.841772985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -479.88947104,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4269794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.617000Z",
"spacegroup": 1
},
{
"id": "mp-1214007",
"created_at": "2022-09-04T14:48:21.438786Z",
"structure_string": "Ca2 P6 N2 O18\n1.0\n3.486023 -6.037970 0.000000\n3.486023 6.037970 0.000000\n0.000000 0.000000 10.865466\nCa P N O\n2 6 2 18\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.717934 0.115120 0.250000 P\n0.884880 0.602813 0.250000 P\n0.717934 0.602813 0.750000 P\n0.397187 0.282066 0.250000 P\n0.884880 0.282066 0.750000 P\n0.397187 0.115120 0.750000 P\n0.333333 0.666667 0.000000 N\n0.333333 0.666667 0.500000 N\n0.274991 0.257792 0.132380 O\n0.742208 0.017199 0.132380 O\n0.274991 0.257792 0.367620 O\n0.274991 0.017199 0.632380 O\n0.982801 0.725009 0.132380 O\n0.742208 0.017199 0.367620 O\n0.742208 0.725009 0.632380 O\n0.274991 0.017199 0.867620 O\n0.982801 0.725009 0.367620 O\n0.742208 0.725009 0.867620 O\n0.982801 0.257792 0.632380 O\n0.982801 0.257792 0.867620 O\n0.482797 0.105008 0.250000 O\n0.894992 0.377789 0.250000 O\n0.482797 0.377789 0.750000 O\n0.622211 0.517203 0.250000 O\n0.894992 0.517203 0.750000 O\n0.622211 0.105008 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"P",
"N",
"O"
],
"chemical_system": "Ca-N-O-P",
"density": 2.1128730556419795,
"density_atomic": 0.061215088188441825,
"volume": 457.4035720377636,
"volume_molar": 9.837673910493617,
"formula_full": "Ca2 P6 N2 O18",
"formula_reduced": "CaP3NO9",
"formula_anonymous": "ABC3D9",
"energy": -200.18628161,
"energy_per_atom": -7.149510057500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.82028161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1048169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.532000Z",
"spacegroup": 188
},
{
"id": "mp-1214362",
"created_at": "2022-09-04T14:48:21.425730Z",
"structure_string": "Be2 H8 S2 O8\n1.0\n-4.070041 -4.070041 3.059317\n-4.070041 4.070041 -3.059317\n4.070041 -4.070041 -3.059317\nBe H S O\n2 8 2 8\ndirect\n0.500000 0.000000 0.500000 Be\n0.500000 0.500000 0.000000 Be\n0.258425 0.809957 0.309957 H\n0.741575 0.190043 0.690043 H\n0.741575 0.051532 0.551532 H\n0.500000 0.551532 0.809957 H\n0.500000 0.690043 0.948468 H\n0.258425 0.948468 0.448468 H\n0.500000 0.448468 0.190043 H\n0.500000 0.309957 0.051532 H\n0.000000 0.000000 0.000000 S\n0.000000 0.500000 0.500000 S\n0.741974 0.910679 0.831295 O\n0.258026 0.089321 0.168705 O\n0.079384 0.168705 0.910679 O\n0.920616 0.589321 0.331295 O\n0.920616 0.831295 0.089321 O\n0.079384 0.410679 0.668705 O\n0.741974 0.331295 0.410679 O\n0.258026 0.668705 0.589321 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Be",
"H",
"S",
"O"
],
"chemical_system": "Be-H-O-S",
"density": 1.7875073862072586,
"density_atomic": 0.09866155498723274,
"volume": 202.71320477959316,
"volume_molar": 6.103837265467074,
"formula_full": "Be2 H8 S2 O8",
"formula_reduced": "BeH4SO4",
"formula_anonymous": "ABC4D4",
"energy": -86.12082849000001,
"energy_per_atom": -4.3060414245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.62482849,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8426037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.271000Z",
"spacegroup": 140
},
{
"id": "mp-771190",
"created_at": "2022-09-04T14:48:21.439259Z",
"structure_string": "Mn15 Cr1 O32\n1.0\n5.814466 5.815411 0.000000\n-5.814466 5.815411 0.000000\n0.000000 5.808650 8.220671\nMn Cr O\n15 1 32\ndirect\n0.750717 0.750717 0.999459 Mn\n0.249283 0.249283 0.000541 Mn\n0.000000 0.000000 0.000000 Mn\n0.123413 0.376248 0.750860 Mn\n0.623955 0.876789 0.748676 Mn\n0.376248 0.123413 0.750860 Mn\n0.876789 0.623955 0.748676 Mn\n0.248547 0.751453 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.751453 0.248547 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.123211 0.376045 0.251324 Mn\n0.623752 0.876587 0.249140 Mn\n0.376045 0.123211 0.251324 Mn\n0.876587 0.623752 0.249140 Mn\n0.500000 0.500000 0.000000 Cr\n0.742498 0.526110 0.983817 O\n0.526110 0.742498 0.983817 O\n0.241803 0.022590 0.984589 O\n0.022590 0.241803 0.984589 O\n0.633125 0.633125 0.763888 O\n0.853987 0.853987 0.763039 O\n0.133177 0.133177 0.763333 O\n0.353100 0.353100 0.765766 O\n0.116356 0.618944 0.736507 O\n0.895342 0.398315 0.735780 O\n0.618944 0.116356 0.736507 O\n0.398315 0.895342 0.735780 O\n0.227814 0.508838 0.515480 O\n0.728437 0.008576 0.512921 O\n0.008576 0.728437 0.512921 O\n0.508838 0.227814 0.515480 O\n0.491162 0.772186 0.484520 O\n0.991424 0.271563 0.487079 O\n0.271563 0.991424 0.487079 O\n0.772186 0.491162 0.484520 O\n0.883644 0.381056 0.263493 O\n0.381056 0.883644 0.263493 O\n0.104658 0.601685 0.264220 O\n0.601685 0.104658 0.264220 O\n0.146013 0.146013 0.236961 O\n0.366875 0.366875 0.236112 O\n0.646900 0.646900 0.234234 O\n0.866823 0.866823 0.236667 O\n0.977410 0.758197 0.015411 O\n0.257502 0.473890 0.016183 O\n0.473890 0.257502 0.016183 O\n0.758197 0.977410 0.015411 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Mn-O",
"density": 4.145967916175406,
"density_atomic": 0.08634033415904072,
"volume": 555.9394744938442,
"volume_molar": 6.974887019671582,
"formula_full": "Mn15 Cr1 O32",
"formula_reduced": "Mn15CrO32",
"formula_anonymous": "AB15C32",
"energy": -390.45804404,
"energy_per_atom": -8.134542584166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.45504404,
"band_gap": 1.0598,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.0016874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:11.601000Z",
"spacegroup": 12
},
{
"id": "mp-1182373",
"created_at": "2022-09-04T14:48:21.466073Z",
"structure_string": "Cd4 N8 O32\n1.0\n8.502069 0.000000 0.000000\n0.000000 6.148723 0.000000\n0.000000 1.886632 12.610370\nCd N O\n4 8 32\ndirect\n0.689244 0.776312 0.769438 Cd\n0.189244 0.223688 0.730562 Cd\n0.310756 0.223688 0.230562 Cd\n0.810756 0.776312 0.269438 Cd\n0.000730 0.878380 0.869629 N\n0.500730 0.121620 0.630371 N\n0.999270 0.121620 0.130371 N\n0.499270 0.878380 0.369629 N\n0.416887 0.534889 0.823111 N\n0.916887 0.465111 0.676889 N\n0.583113 0.465111 0.176889 N\n0.083113 0.534889 0.323111 N\n0.918899 0.951850 0.784549 O\n0.418899 0.048150 0.715451 O\n0.081101 0.048150 0.215451 O\n0.581101 0.951850 0.284549 O\n0.941876 0.756093 0.944199 O\n0.441876 0.243907 0.555801 O\n0.058124 0.243907 0.055801 O\n0.558124 0.756093 0.444199 O\n0.143640 0.942352 0.869116 O\n0.643640 0.057648 0.630884 O\n0.856360 0.057648 0.130884 O\n0.356360 0.942352 0.369116 O\n0.293251 0.433306 0.855809 O\n0.793251 0.566694 0.644191 O\n0.706749 0.566694 0.144191 O\n0.206749 0.433306 0.355809 O\n0.465147 0.537611 0.728856 O\n0.965147 0.462389 0.771144 O\n0.534853 0.462389 0.271144 O\n0.034853 0.537611 0.228856 O\n0.496099 0.637185 0.886026 O\n0.996099 0.362815 0.613974 O\n0.503901 0.362815 0.113974 O\n0.003901 0.637185 0.386026 O\n0.636137 0.098031 0.927560 O\n0.136137 0.901969 0.572440 O\n0.363863 0.901969 0.072440 O\n0.863863 0.098031 0.427560 O\n0.724007 0.259086 0.923150 O\n0.224007 0.740914 0.576850 O\n0.275993 0.740914 0.076850 O\n0.775993 0.259086 0.423150 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Cd",
"N",
"O"
],
"chemical_system": "Cd-N-O",
"density": 2.704493428516312,
"density_atomic": 0.06674447070300929,
"volume": 659.2306379323221,
"volume_molar": 9.022681124847816,
"formula_full": "Cd4 N8 O32",
"formula_reduced": "Cd(NO4)2",
"formula_anonymous": "AB2C8",
"energy": -251.66487655,
"energy_per_atom": -5.7196562852272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.51287655,
"band_gap": 1.8697,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0066173,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.249000Z",
"spacegroup": 14
},
{
"id": "mp-1209597",
"created_at": "2022-09-04T14:48:21.472369Z",
"structure_string": "Rb4 Li2 Mn6 F24\n1.0\n7.026793 0.000000 0.000000\n-0.059499 7.594085 0.000000\n-0.408980 -0.124499 10.388542\nRb Li Mn F\n4 2 6 24\ndirect\n0.015213 0.253988 0.871222 Rb\n0.984787 0.746012 0.128778 Rb\n0.494503 0.252154 0.612734 Rb\n0.505497 0.747846 0.387266 Rb\n0.711207 0.239885 0.260511 Li\n0.288793 0.760115 0.739489 Li\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.201363 0.251947 0.224577 Mn\n0.798637 0.748053 0.775423 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.769047 0.055349 0.416977 F\n0.230953 0.944651 0.583023 F\n0.128437 0.036901 0.346103 F\n0.871563 0.963099 0.653897 F\n0.158863 0.448182 0.334389 F\n0.841137 0.551818 0.665611 F\n0.947588 0.260012 0.166540 F\n0.052412 0.739988 0.833460 F\n0.265354 0.440378 0.078592 F\n0.734646 0.559622 0.921408 F\n0.592817 0.234931 0.006128 F\n0.407183 0.765069 0.993872 F\n0.618782 0.536303 0.160148 F\n0.381218 0.463697 0.839852 F\n0.365590 0.041069 0.846025 F\n0.634410 0.958931 0.153975 F\n0.245241 0.072199 0.099851 F\n0.754759 0.927801 0.900149 F\n0.225737 0.576003 0.582692 F\n0.774263 0.423997 0.417308 F\n0.445375 0.237619 0.295726 F\n0.554625 0.762381 0.704274 F\n0.048879 0.269060 0.563915 F\n0.951121 0.730940 0.436085 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn-Rb",
"density": 3.418834825000822,
"density_atomic": 0.06494044899491025,
"volume": 554.3540360002982,
"volume_molar": 9.273327876855285,
"formula_full": "Rb4 Li2 Mn6 F24",
"formula_reduced": "Rb2LiMn3F12",
"formula_anonymous": "AB2C3D12",
"energy": -214.54598726,
"energy_per_atom": -5.959610757222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.44998726,
"band_gap": 1.903,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.998162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:31.336000Z",
"spacegroup": 2
}
]
}