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=-is_stable&page=70",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=68",
"results": [
{
"id": "mp-1211397",
"created_at": "2022-09-04T14:46:04.772485Z",
"structure_string": "La8 Al2\n1.0\n-5.809537 -5.809537 0.000000\n-5.809537 0.000000 -5.809537\n0.000000 -5.809537 -5.809537\nLa Al\n8 2\ndirect\n0.605615 0.605615 0.605615 La\n0.183155 0.605615 0.605615 La\n0.605615 0.183155 0.605615 La\n0.566845 0.144385 0.144385 La\n0.144385 0.144385 0.144385 La\n0.605615 0.605615 0.183155 La\n0.144385 0.566845 0.144385 La\n0.144385 0.144385 0.566845 La\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
"nsites": 10,
"nelements": 2,
"elements": [
"La",
"Al"
],
"chemical_system": "Al-La",
"density": 4.933981992440046,
"density_atomic": 0.025500308724113137,
"volume": 392.1521150269048,
"volume_molar": 23.61595236023732,
"formula_full": "La8 Al2",
"formula_reduced": "La4Al",
"formula_anonymous": "AB4",
"energy": -42.88078691,
"energy_per_atom": -4.288078691,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.88078691,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0322958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.391000Z",
"spacegroup": 227
},
{
"id": "mp-758314",
"created_at": "2022-09-04T14:46:04.797410Z",
"structure_string": "V16 Cu5 O40\n1.0\n11.468382 -0.000003 -0.000001\n-0.000003 9.433488 0.004462\n-0.000001 0.003464 7.106936\nV Cu O\n16 5 40\ndirect\n0.147803 0.553366 0.503067 V\n0.148693 0.051097 0.997007 V\n0.147590 0.052235 0.505000 V\n0.148459 0.549639 0.994989 V\n0.353540 0.947428 0.750561 V\n0.351554 0.950800 0.249669 V\n0.349404 0.448789 0.254467 V\n0.351672 0.445355 0.745752 V\n0.648328 0.445355 0.745752 V\n0.650596 0.448789 0.254467 V\n0.648446 0.950800 0.249669 V\n0.646460 0.947428 0.750561 V\n0.851307 0.051098 0.997007 V\n0.852410 0.052235 0.505000 V\n0.851541 0.549639 0.994989 V\n0.852197 0.553366 0.503067 V\n0.000000 0.310850 0.743347 Cu\n0.000000 0.817976 0.750761 Cu\n0.500000 0.683874 0.001505 Cu\n0.500000 0.684456 0.498929 Cu\n0.500000 0.181128 0.498817 Cu\n0.000000 0.483404 0.982523 O\n0.000000 0.484626 0.517453 O\n0.000000 0.983560 0.979645 O\n0.000000 0.983077 0.519845 O\n0.129262 0.222007 0.971012 O\n0.126136 0.222671 0.535339 O\n0.129297 0.720594 0.967348 O\n0.127371 0.723862 0.529147 O\n0.177456 0.503238 0.251221 O\n0.176628 0.004656 0.249576 O\n0.182108 0.485210 0.747247 O\n0.182981 0.986051 0.751513 O\n0.324020 0.004447 0.999809 O\n0.317153 0.000650 0.500247 O\n0.320717 0.495910 0.999606 O\n0.324192 0.519036 0.500741 O\n0.373769 0.276225 0.715406 O\n0.380733 0.774389 0.755843 O\n0.370230 0.278989 0.285613 O\n0.377677 0.777363 0.244476 O\n0.500000 0.020010 0.726411 O\n0.500000 0.520896 0.756220 O\n0.500000 0.018823 0.271748 O\n0.500000 0.520054 0.243489 O\n0.629769 0.278989 0.285613 O\n0.626231 0.276225 0.715406 O\n0.622323 0.777363 0.244476 O\n0.619267 0.774389 0.755843 O\n0.675981 0.004447 0.999809 O\n0.682847 0.000650 0.500247 O\n0.679283 0.495910 0.999606 O\n0.675808 0.519036 0.500741 O\n0.817892 0.485210 0.747247 O\n0.822544 0.503237 0.251221 O\n0.823372 0.004656 0.249576 O\n0.817019 0.986050 0.751513 O\n0.873864 0.222671 0.535339 O\n0.870738 0.222007 0.971011 O\n0.870703 0.720594 0.967348 O\n0.872629 0.723862 0.529147 O\n",
"nsites": 61,
"nelements": 3,
"elements": [
"V",
"Cu",
"O"
],
"chemical_system": "Cu-O-V",
"density": 3.828641786591579,
"density_atomic": 0.07933650759843945,
"volume": 768.8767989227682,
"volume_molar": 7.590630016739552,
"formula_full": "V16 Cu5 O40",
"formula_reduced": "V16(CuO8)5",
"formula_anonymous": "A5B16C40",
"energy": -489.63322990000006,
"energy_per_atom": -8.026774260655738,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.9532299,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9993737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.971000Z",
"spacegroup": 6
},
{
"id": "mp-1183547",
"created_at": "2022-09-04T14:46:05.634770Z",
"structure_string": "Ca1 Sb1 Pd2\n1.0\n0.000000 3.396882 3.396882\n3.396882 0.000000 3.396882\n3.396882 3.396882 0.000000\nCa Sb Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sb\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"Pd"
],
"chemical_system": "Ca-Pd-Sb",
"density": 7.936625955535715,
"density_atomic": 0.05102565795720343,
"volume": 78.3919337866237,
"volume_molar": 11.802181492791192,
"formula_full": "Ca1 Sb1 Pd2",
"formula_reduced": "CaSbPd2",
"formula_anonymous": "ABC2",
"energy": -19.31104802,
"energy_per_atom": -4.827762005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.31104802,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.462000Z",
"spacegroup": 225
},
{
"id": "mp-1210991",
"created_at": "2022-09-04T14:46:04.236778Z",
"structure_string": "Lu4 Si12 Ni20\n1.0\n0.000000 -3.728993 0.000000\n-18.490671 0.000000 0.000000\n0.000000 0.000000 -6.658980\nLu Si Ni\n4 12 20\ndirect\n0.750000 0.643671 0.122574 Lu\n0.250000 0.356329 0.877426 Lu\n0.250000 0.856329 0.622574 Lu\n0.750000 0.143671 0.377426 Lu\n0.750000 0.738264 0.622082 Si\n0.250000 0.261736 0.377918 Si\n0.250000 0.761736 0.122082 Si\n0.750000 0.238264 0.877918 Si\n0.750000 0.924300 0.348759 Si\n0.250000 0.075700 0.651241 Si\n0.250000 0.575700 0.848759 Si\n0.750000 0.424300 0.151241 Si\n0.750000 0.914703 0.910398 Si\n0.250000 0.085297 0.089602 Si\n0.250000 0.585297 0.410398 Si\n0.750000 0.414703 0.589602 Si\n0.750000 0.800084 0.317583 Ni\n0.250000 0.199916 0.682417 Ni\n0.250000 0.699916 0.817583 Ni\n0.750000 0.300084 0.182417 Ni\n0.750000 0.994671 0.630929 Ni\n0.250000 0.005329 0.369071 Ni\n0.250000 0.505329 0.130929 Ni\n0.750000 0.494671 0.869071 Ni\n0.750000 0.513524 0.381165 Ni\n0.250000 0.486476 0.618835 Ni\n0.250000 0.986476 0.881165 Ni\n0.750000 0.013524 0.118835 Ni\n0.750000 0.794019 0.929694 Ni\n0.250000 0.205981 0.070306 Ni\n0.250000 0.705981 0.429694 Ni\n0.750000 0.294019 0.570306 Ni\n0.750000 0.614327 0.642164 Ni\n0.250000 0.385673 0.357836 Ni\n0.250000 0.885673 0.142164 Ni\n0.750000 0.114327 0.857836 Ni\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Lu",
"Si",
"Ni"
],
"chemical_system": "Lu-Ni-Si",
"density": 7.995380534535834,
"density_atomic": 0.07840622612988715,
"volume": 459.14721032947915,
"volume_molar": 7.68069202823736,
"formula_full": "Lu4 Si12 Ni20",
"formula_reduced": "LuSi3Ni5",
"formula_anonymous": "AB3C5",
"energy": -223.7778677,
"energy_per_atom": -6.216051880555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.6298677,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0434551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.303000Z",
"spacegroup": 62
},
{
"id": "mp-1184826",
"created_at": "2022-09-04T14:46:05.071148Z",
"structure_string": "In3 Pd1\n1.0\n4.462231 0.000000 0.000000\n0.000000 4.462231 0.000000\n0.000000 0.000000 4.462231\nIn Pd\n3 1\ndirect\n0.000000 0.500000 0.500000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"In",
"Pd"
],
"chemical_system": "In-Pd",
"density": 8.426517800285062,
"density_atomic": 0.04501982933369307,
"volume": 88.84973708699468,
"volume_molar": 13.376640580671857,
"formula_full": "In3 Pd1",
"formula_reduced": "In3Pd",
"formula_anonymous": "AB3",
"energy": -13.73405069,
"energy_per_atom": -3.4335126725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.73405069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.225000Z",
"spacegroup": 221
},
{
"id": "mp-1198231",
"created_at": "2022-09-04T14:46:05.976255Z",
"structure_string": "Tl8 V8 P8 O48\n1.0\n6.827148 0.000000 0.000000\n0.000000 9.692640 0.000000\n0.000000 0.000000 18.063320\nTl V P O\n8 8 8 48\ndirect\n0.772054 0.302988 0.099005 Tl\n0.227946 0.802988 0.400995 Tl\n0.727946 0.697012 0.599005 Tl\n0.272054 0.197012 0.900995 Tl\n0.227946 0.697012 0.900995 Tl\n0.772054 0.197012 0.599005 Tl\n0.272054 0.302988 0.400995 Tl\n0.727946 0.802988 0.099005 Tl\n0.476044 0.546083 0.241978 V\n0.523956 0.046083 0.258022 V\n0.023956 0.453917 0.741978 V\n0.976044 0.953917 0.758022 V\n0.523956 0.453917 0.758022 V\n0.476044 0.953917 0.741978 V\n0.976044 0.546083 0.258022 V\n0.023956 0.046083 0.241978 V\n0.200612 0.602094 0.100118 P\n0.799388 0.102094 0.399882 P\n0.299388 0.397906 0.600118 P\n0.700612 0.897906 0.899882 P\n0.799388 0.397906 0.899882 P\n0.200612 0.897906 0.600118 P\n0.700612 0.602094 0.399882 P\n0.299388 0.102094 0.100118 P\n0.140552 0.734420 0.058719 O\n0.859448 0.234420 0.441281 O\n0.359448 0.265580 0.558719 O\n0.640552 0.765580 0.941281 O\n0.859448 0.265580 0.941281 O\n0.140552 0.765580 0.558719 O\n0.640552 0.734420 0.441281 O\n0.359448 0.234420 0.058719 O\n0.230898 0.504358 0.033841 O\n0.769102 0.004358 0.466159 O\n0.269102 0.495642 0.533841 O\n0.730898 0.995642 0.966159 O\n0.769102 0.495642 0.966159 O\n0.230898 0.995642 0.533841 O\n0.730898 0.504358 0.466159 O\n0.269102 0.004358 0.033841 O\n0.391730 0.621214 0.146453 O\n0.608270 0.121214 0.353547 O\n0.108270 0.378786 0.646453 O\n0.891730 0.878786 0.853547 O\n0.608270 0.378786 0.853547 O\n0.391730 0.878786 0.646453 O\n0.891730 0.621214 0.353547 O\n0.108270 0.121214 0.146453 O\n0.470375 0.380692 0.227327 O\n0.529625 0.880692 0.272673 O\n0.029625 0.619308 0.727327 O\n0.970375 0.119308 0.772673 O\n0.529625 0.619308 0.772673 O\n0.470375 0.119308 0.727327 O\n0.970375 0.380692 0.272673 O\n0.029625 0.880692 0.227327 O\n0.721192 0.601243 0.224588 O\n0.278808 0.101243 0.275412 O\n0.778808 0.398757 0.724588 O\n0.221192 0.898757 0.775412 O\n0.278808 0.398757 0.775412 O\n0.721192 0.898757 0.724588 O\n0.221192 0.601243 0.275412 O\n0.778808 0.101243 0.224588 O\n0.533846 0.549510 0.348464 O\n0.466154 0.049510 0.151536 O\n0.966154 0.450490 0.848464 O\n0.033846 0.950490 0.651536 O\n0.466154 0.450490 0.651536 O\n0.533846 0.950490 0.848464 O\n0.033846 0.549510 0.151536 O\n0.966154 0.049510 0.348464 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Tl",
"V",
"P",
"O"
],
"chemical_system": "O-P-Tl-V",
"density": 4.248725597331858,
"density_atomic": 0.060235638799578765,
"volume": 1195.3056601518686,
"volume_molar": 9.997637412026773,
"formula_full": "Tl8 V8 P8 O48",
"formula_reduced": "TlVPO6",
"formula_anonymous": "ABCD6",
"energy": -523.81554685,
"energy_per_atom": -7.275215928472223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.23954685,
"band_gap": 0.2946999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9991423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.166000Z",
"spacegroup": 61
},
{
"id": "mp-756734",
"created_at": "2022-09-04T14:46:06.451664Z",
"structure_string": "Na4 Li2 Mn2 P2 C2 O14\n1.0\n0.062763 0.006542 5.176848\n8.898837 -0.187179 0.134908\n-0.142835 6.802836 0.008576\nNa Li Mn P C O\n4 2 2 2 2 14\ndirect\n0.756202 0.086972 0.270536 Na\n0.254578 0.244810 0.984503 Na\n0.746415 0.746391 0.510751 Na\n0.749855 0.747745 0.000640 Na\n0.227467 0.290574 0.451552 Li\n0.235165 0.895260 0.736351 Li\n0.226221 0.644285 0.254455 Mn\n0.785570 0.361134 0.741342 Mn\n0.722251 0.414114 0.248207 P\n0.294745 0.586710 0.748268 P\n0.716351 0.045468 0.752098 C\n0.267506 0.949240 0.264952 C\n0.288758 0.094315 0.266677 O\n0.965319 0.060155 0.758752 O\n0.562614 0.162456 0.732618 O\n0.798629 0.321497 0.057653 O\n0.835891 0.325945 0.423011 O\n0.419592 0.425602 0.266706 O\n0.184610 0.425545 0.728529 O\n0.826114 0.575796 0.249138 O\n0.595544 0.571409 0.746582 O\n0.207142 0.687640 0.576428 O\n0.204028 0.674321 0.939428 O\n0.473127 0.860620 0.262368 O\n0.042279 0.887691 0.264957 O\n0.614025 0.914310 0.763497 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7871009146027435,
"density_atomic": 0.08301515777522572,
"volume": 313.1958150389639,
"volume_molar": 7.254266475413712,
"formula_full": "Na4 Li2 Mn2 P2 C2 O14",
"formula_reduced": "Na2LiMnPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -187.89162858,
"energy_per_atom": -7.226601099230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.93762858,
"band_gap": 3.0672,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.797000Z",
"spacegroup": 1
},
{
"id": "mp-1210042",
"created_at": "2022-09-04T14:46:06.467938Z",
"structure_string": "Nd10 Si6 O26\n1.0\n4.847308 -8.395784 0.000000\n4.847308 8.395784 0.000000\n0.000000 0.000000 7.090414\nNd Si O\n10 6 26\ndirect\n0.230529 0.239016 0.090675 Nd\n0.760984 0.991513 0.090675 Nd\n0.769471 0.760984 0.590675 Nd\n0.008487 0.769471 0.090675 Nd\n0.239016 0.008487 0.590675 Nd\n0.991513 0.230529 0.590675 Nd\n0.333333 0.666667 0.846177 Nd\n0.666667 0.333333 0.346177 Nd\n0.333333 0.666667 0.342973 Nd\n0.666667 0.333333 0.842973 Nd\n0.397971 0.027887 0.090294 Si\n0.972113 0.370083 0.090294 Si\n0.602029 0.972113 0.590294 Si\n0.629917 0.602029 0.090294 Si\n0.027887 0.629917 0.590294 Si\n0.370083 0.397971 0.590294 Si\n0.326492 0.082217 0.269016 O\n0.917783 0.244275 0.269016 O\n0.673508 0.917783 0.769016 O\n0.755725 0.673508 0.269016 O\n0.082217 0.755725 0.769016 O\n0.244275 0.326492 0.769016 O\n0.593703 0.121039 0.103867 O\n0.878961 0.472664 0.103867 O\n0.406297 0.878961 0.603867 O\n0.527336 0.406297 0.103867 O\n0.121039 0.527336 0.603867 O\n0.472664 0.593703 0.603867 O\n0.256363 0.355579 0.402086 O\n0.644421 0.900784 0.402086 O\n0.743637 0.644421 0.902086 O\n0.099216 0.743637 0.402086 O\n0.355579 0.099216 0.902086 O\n0.900784 0.256363 0.902086 O\n0.166402 0.482049 0.087936 O\n0.517951 0.684353 0.087936 O\n0.833598 0.517951 0.587936 O\n0.315647 0.833598 0.087936 O\n0.482049 0.315647 0.587936 O\n0.684353 0.166402 0.587936 O\n0.000000 0.000000 0.044531 O\n0.000000 0.000000 0.544531 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Nd",
"Si",
"O"
],
"chemical_system": "Nd-O-Si",
"density": 5.832056009104907,
"density_atomic": 0.07277560561694199,
"volume": 577.1164615388992,
"volume_molar": 8.27494420547709,
"formula_full": "Nd10 Si6 O26",
"formula_reduced": "Nd5Si3O13",
"formula_anonymous": "A3B5C13",
"energy": -359.82215233000005,
"energy_per_atom": -8.56719410309524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.96015233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.467000Z",
"spacegroup": 173
},
{
"id": "mp-1222376",
"created_at": "2022-09-04T14:46:06.478420Z",
"structure_string": "Li2 Zn2 B2 O6\n1.0\n2.559614 4.472951 0.000000\n-2.559614 4.472951 0.000000\n0.000000 2.975345 5.418010\nLi Zn B O\n2 2 2 6\ndirect\n0.934559 0.770888 0.688742 Li\n0.770888 0.934559 0.188742 Li\n0.277037 0.109650 0.670323 Zn\n0.109650 0.277037 0.170323 Zn\n0.414104 0.591268 0.251307 B\n0.591268 0.414104 0.751307 B\n0.136204 0.853157 0.269116 O\n0.853157 0.136204 0.769116 O\n0.690726 0.598411 0.214316 O\n0.400342 0.304854 0.291197 O\n0.304854 0.400342 0.791197 O\n0.598411 0.690726 0.714316 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Zn",
"B",
"O"
],
"chemical_system": "B-Li-O-Zn",
"density": 3.5110695848866453,
"density_atomic": 0.09672591140682063,
"volume": 124.06189639846411,
"volume_molar": 6.225985025534066,
"formula_full": "Li2 Zn2 B2 O6",
"formula_reduced": "LiZnBO3",
"formula_anonymous": "ABCD3",
"energy": -78.35261608,
"energy_per_atom": -6.529384673333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.23061608,
"band_gap": 3.5248,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.424000Z",
"spacegroup": 9
},
{
"id": "mp-562338",
"created_at": "2022-09-04T14:46:06.499993Z",
"structure_string": "U4 Se4 O24\n1.0\n5.740598 0.000000 0.000000\n0.000000 6.980458 0.000000\n0.000000 3.337407 13.074616\nU Se O\n4 4 24\ndirect\n0.211088 0.336848 0.850318 U\n0.711088 0.663152 0.649682 U\n0.788912 0.663152 0.149682 U\n0.288912 0.336848 0.350318 U\n0.049698 0.797679 0.387235 Se\n0.450302 0.797679 0.887235 Se\n0.950302 0.202321 0.612765 Se\n0.549698 0.202321 0.112765 Se\n0.482095 0.429287 0.779849 O\n0.282305 0.652522 0.386181 O\n0.064214 0.732726 0.088959 O\n0.435786 0.732726 0.588959 O\n0.564214 0.267274 0.411041 O\n0.604837 0.824537 0.779792 O\n0.517905 0.570713 0.220151 O\n0.356898 0.017909 0.896739 O\n0.104837 0.175463 0.720208 O\n0.782305 0.347478 0.113819 O\n0.935786 0.267274 0.911041 O\n0.856898 0.982091 0.603261 O\n0.982095 0.570713 0.720151 O\n0.643102 0.982091 0.103261 O\n0.395163 0.175463 0.220208 O\n0.877552 0.700972 0.486075 O\n0.143102 0.017909 0.396739 O\n0.122448 0.299028 0.513925 O\n0.217695 0.652522 0.886181 O\n0.622448 0.700972 0.986075 O\n0.895163 0.824537 0.279792 O\n0.377552 0.299028 0.013925 O\n0.017905 0.429287 0.279849 O\n0.717695 0.347478 0.613819 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"U",
"Se",
"O"
],
"chemical_system": "O-Se-U",
"density": 5.235687251066373,
"density_atomic": 0.06107732134521737,
"volume": 523.9260546337915,
"volume_molar": 9.859863902612947,
"formula_full": "U4 Se4 O24",
"formula_reduced": "USeO6",
"formula_anonymous": "ABC6",
"energy": -252.42648553,
"energy_per_atom": -7.8883276728125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.93848553,
"band_gap": 2.0194,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:28.281000Z",
"spacegroup": 14
},
{
"id": "mp-1193769",
"created_at": "2022-09-04T14:46:04.309883Z",
"structure_string": "Sr2 U2 Se4 O20\n1.0\n7.653738 0.000000 0.000000\n-2.181264 8.095621 0.000000\n-2.819510 -3.596468 8.293962\nSr U Se O\n2 2 4 20\ndirect\n0.821068 0.753814 0.972458 Sr\n0.178932 0.246186 0.027542 Sr\n0.820283 0.322456 0.555618 U\n0.179717 0.677544 0.444382 U\n0.740187 0.924614 0.639395 Se\n0.259813 0.075386 0.360605 Se\n0.311817 0.421558 0.719746 Se\n0.688183 0.578442 0.280254 Se\n0.800946 0.510176 0.705436 O\n0.199054 0.489824 0.294564 O\n0.849773 0.139759 0.417674 O\n0.150227 0.860241 0.582326 O\n0.711748 0.129905 0.664766 O\n0.288252 0.870095 0.335234 O\n0.126664 0.321380 0.772162 O\n0.873336 0.678620 0.227838 O\n0.160454 0.506198 0.602772 O\n0.839546 0.493802 0.397228 O\n0.470024 0.603839 0.887219 O\n0.529976 0.396161 0.112781 O\n0.509608 0.780822 0.604997 O\n0.490392 0.219178 0.395003 O\n0.873978 0.965194 0.836082 O\n0.126022 0.034806 0.163918 O\n0.568432 0.988054 0.043534 O\n0.431568 0.011946 0.956466 O\n0.920365 0.440348 0.984194 O\n0.079635 0.559652 0.015806 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Sr",
"U",
"Se",
"O"
],
"chemical_system": "O-Se-Sr-U",
"density": 4.158955742303472,
"density_atomic": 0.054484407227234286,
"volume": 513.9085001553265,
"volume_molar": 11.052961877485204,
"formula_full": "Sr2 U2 Se4 O20",
"formula_reduced": "SrU(SeO5)2",
"formula_anonymous": "ABC2D10",
"energy": -189.2540336,
"energy_per_atom": -6.759072628571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.0340336,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9999859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.634000Z",
"spacegroup": 2
},
{
"id": "mp-1187753",
"created_at": "2022-09-04T14:46:04.314200Z",
"structure_string": "V3 Cu1\n1.0\n-1.843700 1.843700 3.884108\n1.843700 -1.843700 3.884108\n1.843700 1.843700 -3.884108\nV Cu\n3 1\ndirect\n0.750000 0.250000 0.500000 V\n0.250000 0.750000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 2,
"elements": [
"V",
"Cu"
],
"chemical_system": "Cu-V",
"density": 6.803233017094931,
"density_atomic": 0.07574050411896913,
"volume": 52.81190093106608,
"volume_molar": 7.951017530251374,
"formula_full": "V3 Cu1",
"formula_reduced": "V3Cu",
"formula_anonymous": "AB3",
"energy": -30.75998905,
"energy_per_atom": -7.6899972625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.75998905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0179512,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.217000Z",
"spacegroup": 139
}
]
}