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{
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"results": [
{
"id": "mp-1976",
"created_at": "2022-09-04T14:43:03.557078Z",
"structure_string": "Ca1 Ga4\n1.0\n-2.193129 2.193129 5.397388\n2.193129 -2.193129 5.397388\n2.193129 2.193129 -5.397388\nCa Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Ga\n0.750000 0.250000 0.500000 Ga\n0.385159 0.385159 0.000000 Ga\n0.614841 0.614841 0.000000 Ga\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.10066675066084,
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"volume": 103.84174696470401,
"volume_molar": 12.506992339715007,
"formula_full": "Ca1 Ga4",
"formula_reduced": "CaGa4",
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"updated_at": "2021-11-28T01:36:02.879000Z",
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},
{
"id": "mp-1066774",
"created_at": "2022-09-04T14:43:10.473352Z",
"structure_string": "Rb3 Os1\n1.0\n5.695714 0.000000 0.000000\n0.000000 5.695714 0.000000\n0.000000 0.000000 5.695714\nRb Os\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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"density": 4.013800411061121,
"density_atomic": 0.02164788487946414,
"volume": 184.77555762477863,
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"formula_full": "Rb3 Os1",
"formula_reduced": "Rb3Os",
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"energy": -8.38469761,
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"updated_at": "2021-11-28T01:36:01.121000Z",
"spacegroup": 221
},
{
"id": "mp-643446",
"created_at": "2022-09-04T14:43:05.820407Z",
"structure_string": "Ca2 Al1 H8 S2 Cl1 O12 F2\n1.0\n-3.481339 3.481339 6.610371\n3.481339 -3.481339 6.610371\n3.481339 3.481339 -6.610371\nCa Al H S Cl O F\n2 1 8 2 1 12 2\ndirect\n0.302368 0.302368 0.000000 Ca\n0.697632 0.697632 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.035780 0.600907 0.759438 H\n0.841469 0.276341 0.240562 H\n0.276341 0.035780 0.434872 H\n0.600907 0.841469 0.565128 H\n0.964220 0.399093 0.240562 H\n0.158531 0.723659 0.759438 H\n0.723659 0.964220 0.565128 H\n0.399093 0.158531 0.434872 H\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 Cl\n0.654441 0.252691 0.274977 O\n0.977714 0.379464 0.725023 O\n0.379464 0.654441 0.401750 O\n0.252691 0.977714 0.598250 O\n0.345559 0.747309 0.725023 O\n0.022286 0.620536 0.274977 O\n0.620536 0.345559 0.598250 O\n0.747309 0.022286 0.401750 O\n0.043796 0.724979 0.768776 O\n0.956204 0.275021 0.231224 O\n0.275021 0.043796 0.318817 O\n0.724979 0.956204 0.681183 O\n0.134219 0.134219 0.000000 F\n0.865781 0.865781 0.000000 F\n",
"nsites": 28,
"nelements": 7,
"elements": [
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"Al",
"H",
"S",
"Cl",
"O",
"F"
],
"chemical_system": "Al-Ca-Cl-F-H-O-S",
"density": 2.304675079300875,
"density_atomic": 0.08737346818307906,
"volume": 320.4634150647409,
"volume_molar": 6.8924135498220505,
"formula_full": "Ca2 Al1 H8 S2 Cl1 O12 F2",
"formula_reduced": "Ca2AlH8S2Cl(O6F)2",
"formula_anonymous": "ABC2D2E2F8G12",
"energy": -169.08713649,
"energy_per_atom": -6.038826303214286,
"energy_above_hull": null,
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"energy_uncorrected": -159.30513649,
"band_gap": 5.583799999999999,
"is_gap_direct": false,
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"total_magnetization": 0.0005875,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.091000Z",
"spacegroup": 87
},
{
"id": "mp-20335",
"created_at": "2022-09-04T14:43:03.581489Z",
"structure_string": "Mn4 Nb4 P4\n1.0\n3.588689 0.000000 0.000000\n0.000000 6.185862 0.000000\n0.000000 0.000000 7.169275\nMn Nb P\n4 4 4\ndirect\n0.750000 0.859701 0.558438 Mn\n0.250000 0.140299 0.441562 Mn\n0.750000 0.359701 0.941562 Mn\n0.250000 0.640299 0.058438 Mn\n0.250000 0.528098 0.674273 Nb\n0.750000 0.471902 0.325727 Nb\n0.250000 0.028098 0.825727 Nb\n0.750000 0.971902 0.174273 Nb\n0.250000 0.272668 0.127326 P\n0.750000 0.727332 0.872674 P\n0.250000 0.772668 0.372674 P\n0.750000 0.227332 0.627326 P\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"P"
],
"chemical_system": "Mn-Nb-P",
"density": 7.46293202764851,
"density_atomic": 0.07539975869737929,
"volume": 159.15170296714876,
"volume_molar": 7.986949645515663,
"formula_full": "Mn4 Nb4 P4",
"formula_reduced": "MnNbP",
"formula_anonymous": "ABC",
"energy": -108.46043906,
"energy_per_atom": -9.038369921666666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -108.46043906,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.3865139,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.154000Z",
"spacegroup": 62
},
{
"id": "mp-7859",
"created_at": "2022-09-04T14:43:03.606682Z",
"structure_string": "Zr2 S2\n1.0\n3.583874 0.000000 0.000000\n0.000000 3.583874 0.000000\n0.000000 0.000000 5.655337\nZr S\n2 2\ndirect\n0.000000 0.500000 0.818057 Zr\n0.500000 0.000000 0.181943 Zr\n0.000000 0.500000 0.308877 S\n0.500000 0.000000 0.691123 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zr",
"S"
],
"chemical_system": "S-Zr",
"density": 5.636888813277663,
"density_atomic": 0.055067585743673,
"volume": 72.63801283424851,
"volume_molar": 10.935908445363276,
"formula_full": "Zr2 S2",
"formula_reduced": "ZrS",
"formula_anonymous": "AB",
"energy": -32.10843836,
"energy_per_atom": -8.02710959,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.10243836,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.648000Z",
"spacegroup": 129
},
{
"id": "mp-1104277",
"created_at": "2022-09-04T14:42:58.511879Z",
"structure_string": "Ho3 Ga8 Ir3\n1.0\n-2.097169 4.951826 6.112577\n2.097169 -4.951826 6.112577\n2.097169 4.951826 -6.112577\nHo Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Ho\n0.172229 0.172229 0.000000 Ho\n0.827771 0.827771 0.000000 Ho\n0.087372 0.374558 0.712814 Ga\n0.912628 0.625442 0.287186 Ga\n0.661744 0.374558 0.287186 Ga\n0.338256 0.625442 0.712814 Ga\n0.793160 0.165006 0.628155 Ga\n0.206840 0.834994 0.371845 Ga\n0.536851 0.165006 0.371845 Ga\n0.463149 0.834994 0.628155 Ga\n0.000000 0.500000 0.500000 Ir\n0.786077 0.000000 0.786077 Ir\n0.213923 0.000000 0.213923 Ir\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Ir"
],
"chemical_system": "Ga-Ho-Ir",
"density": 10.654848513046858,
"density_atomic": 0.05513722391331556,
"volume": 253.9119492488453,
"volume_molar": 10.922096421589448,
"formula_full": "Ho3 Ga8 Ir3",
"formula_reduced": "Ho3Ga8Ir3",
"formula_anonymous": "A3B3C8",
"energy": -73.650135,
"energy_per_atom": -5.260723928571429,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -73.650135,
"band_gap": 0.0,
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"total_magnetization": 0.002008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.522000Z",
"spacegroup": 71
},
{
"id": "mp-1106373",
"created_at": "2022-09-04T14:43:05.829384Z",
"structure_string": "Sm10 Si6\n1.0\n4.327346 -7.495184 0.000000\n4.327346 7.495184 0.000000\n0.000000 0.000000 6.566579\nSm Si\n10 6\ndirect\n0.666667 0.333333 0.500000 Sm\n0.333333 0.666667 0.500000 Sm\n0.333333 0.666667 0.000000 Sm\n0.666667 0.333333 0.000000 Sm\n0.752727 0.752727 0.250000 Sm\n0.247273 0.000000 0.250000 Sm\n0.000000 0.247273 0.250000 Sm\n0.247273 0.247273 0.750000 Sm\n0.752727 0.000000 0.750000 Sm\n0.000000 0.752727 0.750000 Sm\n0.390912 0.390912 0.250000 Si\n0.609088 0.000000 0.250000 Si\n0.000000 0.609088 0.250000 Si\n0.609088 0.609088 0.750000 Si\n0.390912 0.000000 0.750000 Si\n0.000000 0.390912 0.750000 Si\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sm",
"Si"
],
"chemical_system": "Si-Sm",
"density": 6.518409368876258,
"density_atomic": 0.03756184302304086,
"volume": 425.96418898256456,
"volume_molar": 16.03260190482653,
"formula_full": "Sm10 Si6",
"formula_reduced": "Sm5Si3",
"formula_anonymous": "A3B5",
"energy": -89.04932187,
"energy_per_atom": -5.565582616875,
"energy_above_hull": null,
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"energy_uncorrected": -89.47532187,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.681000Z",
"spacegroup": 193
},
{
"id": "mp-555396",
"created_at": "2022-09-04T14:43:02.857066Z",
"structure_string": "Mg8 P4 Cl4 O16\n1.0\n4.864961 0.000000 0.000000\n0.000000 8.010693 0.000000\n0.000000 0.000000 11.067949\nMg P Cl O\n8 4 4 16\ndirect\n0.507207 0.163279 0.627517 Mg\n0.007207 0.836721 0.372483 Mg\n0.000539 0.401638 0.378293 Mg\n0.007207 0.663279 0.872483 Mg\n0.507207 0.336721 0.127517 Mg\n0.500539 0.901638 0.121707 Mg\n0.000539 0.098362 0.878293 Mg\n0.500539 0.598362 0.621707 Mg\n0.952856 0.120501 0.166352 P\n0.452856 0.879499 0.833648 P\n0.952856 0.379499 0.666352 P\n0.452856 0.620501 0.333648 P\n0.257645 0.378050 0.937876 Cl\n0.757645 0.621950 0.062124 Cl\n0.757645 0.878050 0.562124 Cl\n0.257645 0.121950 0.437876 Cl\n0.347282 0.460199 0.270443 O\n0.347866 0.778322 0.266914 O\n0.768711 0.619612 0.348178 O\n0.847866 0.221678 0.733086 O\n0.796795 0.123140 0.042052 O\n0.268711 0.380388 0.651822 O\n0.768711 0.880388 0.848178 O\n0.847282 0.539801 0.729557 O\n0.796795 0.376860 0.542052 O\n0.347866 0.721678 0.766914 O\n0.296795 0.623140 0.457948 O\n0.268711 0.119612 0.151822 O\n0.296795 0.876860 0.957948 O\n0.847282 0.960199 0.229557 O\n0.847866 0.278322 0.233086 O\n0.347282 0.039801 0.770443 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Mg-O-P",
"density": 2.7569499447894428,
"density_atomic": 0.07418795121143863,
"volume": 431.33688796444477,
"volume_molar": 8.117410794694488,
"formula_full": "Mg8 P4 Cl4 O16",
"formula_reduced": "Mg2PClO4",
"formula_anonymous": "ABC2D4",
"energy": -213.8022618,
"energy_per_atom": -6.68132068125,
"energy_above_hull": null,
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"energy_uncorrected": -200.3542618,
"band_gap": 5.1345,
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"updated_at": "2021-11-28T01:36:08.206000Z",
"spacegroup": 33
},
{
"id": "mp-1196506",
"created_at": "2022-09-04T14:43:03.916342Z",
"structure_string": "Zr10 Si12 H72 C24 Br40 O12\n1.0\n-10.173764 0.000000 1.301801\n-0.076300 0.000000 -14.186231\n0.000000 -23.750825 0.000000\nZr Si H C Br O\n10 12 72 24 40 12\ndirect\n0.500000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.838877 0.099855 0.810321 Zr\n0.161123 0.400145 0.310321 Zr\n0.161123 0.900145 0.189679 Zr\n0.838877 0.599855 0.689679 Zr\n0.091190 0.950414 0.866664 Zr\n0.908810 0.549586 0.366664 Zr\n0.908810 0.049586 0.133336 Zr\n0.091190 0.450414 0.633336 Zr\n0.648130 0.156619 0.418362 Si\n0.351870 0.343381 0.918362 Si\n0.351870 0.843381 0.581638 Si\n0.648130 0.656619 0.081638 Si\n0.486253 0.227817 0.525724 Si\n0.513747 0.272183 0.025724 Si\n0.513747 0.772183 0.474276 Si\n0.486253 0.727817 0.974276 Si\n0.336317 0.065809 0.610924 Si\n0.663683 0.434191 0.110924 Si\n0.663683 0.934191 0.389076 Si\n0.336317 0.565809 0.889076 Si\n0.569639 0.281219 0.360878 H\n0.430361 0.218781 0.860878 H\n0.430361 0.718781 0.639122 H\n0.569639 0.781219 0.139122 H\n0.619118 0.189126 0.318558 H\n0.380882 0.310874 0.818558 H\n0.380882 0.810874 0.681442 H\n0.619118 0.689126 0.181442 H\n0.463552 0.172135 0.353492 H\n0.536448 0.327865 0.853492 H\n0.536448 0.827865 0.646508 H\n0.463552 0.672135 0.146508 H\n0.859877 0.171454 0.468572 H\n0.140123 0.328546 0.968572 H\n0.140123 0.828546 0.531428 H\n0.859877 0.671454 0.031428 H\n0.881893 0.181251 0.394058 H\n0.118107 0.318749 0.894058 H\n0.118107 0.818749 0.605942 H\n0.881893 0.681251 0.105942 H\n0.836384 0.278554 0.432455 H\n0.163616 0.221446 0.932455 H\n0.163616 0.721446 0.567545 H\n0.836384 0.778554 0.067545 H\n0.313392 0.332824 0.518087 H\n0.686608 0.167176 0.018087 H\n0.686608 0.667176 0.481913 H\n0.313392 0.832824 0.981913 H\n0.425776 0.349535 0.461362 H\n0.574224 0.150465 0.961362 H\n0.574224 0.650465 0.538638 H\n0.425776 0.849535 0.038638 H\n0.302470 0.249371 0.461430 H\n0.697530 0.250629 0.961430 H\n0.697530 0.750629 0.538570 H\n0.302470 0.749371 0.038570 H\n0.668141 0.251327 0.594884 H\n0.331859 0.248673 0.094884 H\n0.331859 0.748673 0.405116 H\n0.668141 0.751327 0.905116 H\n0.672165 0.349815 0.547970 H\n0.327835 0.150185 0.047970 H\n0.327835 0.650185 0.452030 H\n0.672165 0.849815 0.952030 H\n0.555547 0.336767 0.603029 H\n0.444453 0.163233 0.103029 H\n0.444453 0.663233 0.396971 H\n0.555547 0.836767 0.896971 H\n0.111314 0.053077 0.570421 H\n0.888686 0.446923 0.070421 H\n0.888686 0.946923 0.429579 H\n0.111314 0.553077 0.929579 H\n0.112086 0.005192 0.639936 H\n0.887914 0.494808 0.139936 H\n0.887914 0.994808 0.360064 H\n0.112086 0.505192 0.860064 H\n0.128345 0.129413 0.630425 H\n0.871655 0.370587 0.130425 H\n0.871655 0.870587 0.369575 H\n0.128345 0.629413 0.869575 H\n0.400378 0.162649 0.693877 H\n0.599622 0.337351 0.193877 H\n0.599622 0.837351 0.306123 H\n0.400378 0.662649 0.806123 H\n0.373979 0.040948 0.711791 H\n0.626021 0.459052 0.211791 H\n0.626021 0.959052 0.288209 H\n0.373979 0.540948 0.788209 H\n0.523670 0.088164 0.678053 H\n0.476330 0.411836 0.178053 H\n0.476330 0.911836 0.321947 H\n0.523670 0.588164 0.821947 H\n0.566375 0.203717 0.357309 C\n0.433625 0.296283 0.857309 C\n0.433625 0.796283 0.642691 C\n0.566375 0.703717 0.142691 C\n0.822415 0.200396 0.429776 C\n0.177585 0.299604 0.929776 C\n0.177585 0.799604 0.570224 C\n0.822415 0.700396 0.070224 C\n0.370706 0.295346 0.488218 C\n0.629294 0.204654 0.988218 C\n0.629294 0.704654 0.511782 C\n0.370706 0.795346 0.011782 C\n0.606756 0.296977 0.572079 C\n0.393244 0.203023 0.072079 C\n0.393244 0.703023 0.427921 C\n0.606756 0.796977 0.927921 C\n0.155699 0.063216 0.612481 C\n0.844301 0.436784 0.112481 C\n0.844301 0.936784 0.387519 C\n0.155699 0.563216 0.887519 C\n0.417232 0.091390 0.679609 C\n0.582768 0.408610 0.179609 C\n0.582768 0.908610 0.320391 C\n0.417232 0.591390 0.820391 C\n0.710878 0.005520 0.558376 Br\n0.289122 0.494480 0.058376 Br\n0.289122 0.994480 0.441624 Br\n0.710878 0.505520 0.941624 Br\n0.597624 0.046576 0.828637 Br\n0.402376 0.453424 0.328637 Br\n0.402376 0.953424 0.171363 Br\n0.597624 0.546576 0.671363 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}