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{
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"results": [
{
"id": "mp-1340624",
"created_at": "2022-09-04T14:40:53.449117Z",
"structure_string": "Ca4 Sb4 O12\n1.0\n8.156452 0.000000 0.000000\n0.000000 5.723962 0.000000\n0.000000 0.025987 5.924446\nCa Sb O\n4 4 12\ndirect\n0.250000 0.485189 0.442439 Ca\n0.750000 0.514811 0.557561 Ca\n0.250000 0.005461 0.949418 Ca\n0.750000 0.994539 0.050582 Ca\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.557865 0.711514 0.322814 O\n0.942697 0.828538 0.787289 O\n0.057865 0.288486 0.677186 O\n0.442697 0.171462 0.212711 O\n0.557303 0.828538 0.787289 O\n0.057303 0.171462 0.212711 O\n0.750000 0.115589 0.450448 O\n0.942135 0.711514 0.322814 O\n0.250000 0.619524 0.055380 O\n0.442135 0.288486 0.677186 O\n0.250000 0.884411 0.549552 O\n0.750000 0.380476 0.944620 O\n",
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"formula_full": "Ca4 Sb4 O12",
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"spacegroup": 11
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{
"id": "mp-1028063",
"created_at": "2022-09-04T14:40:53.108904Z",
"structure_string": "Mg14 Mn1 Ga1\n1.0\n6.249223 0.000000 -0.000000\n-3.124611 5.411985 0.000000\n0.000000 0.000000 10.261031\nMg Mn Ga\n14 1 1\ndirect\n0.167114 0.833557 0.125000 Mg\n0.166025 0.833012 0.625000 Mg\n0.666443 0.332886 0.125000 Mg\n0.666988 0.333975 0.625000 Mg\n0.666443 0.833557 0.125000 Mg\n0.666988 0.833012 0.625000 Mg\n0.330460 0.169540 0.373657 Mg\n0.330460 0.169540 0.876343 Mg\n0.330460 0.660921 0.373657 Mg\n0.330460 0.660921 0.876343 Mg\n0.839079 0.169540 0.373657 Mg\n0.839079 0.169540 0.876343 Mg\n0.833333 0.666667 0.374366 Mg\n0.833333 0.666667 0.875634 Mg\n0.166667 0.333333 0.125000 Mn\n0.166667 0.333333 0.625000 Ga\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Mg-Mn",
"density": 2.2246620047621812,
"density_atomic": 0.046104824824443176,
"volume": 347.0352628152131,
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"formula_full": "Mg14 Mn1 Ga1",
"formula_reduced": "Mg14MnGa",
"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:34:57.942000Z",
"spacegroup": 187
},
{
"id": "mp-761063",
"created_at": "2022-09-04T14:40:53.119979Z",
"structure_string": "Li6 Fe2 Ni6 O16\n1.0\n2.889276 -5.004373 0.000000\n2.889276 5.004373 0.000000\n0.000000 0.000000 9.428534\nLi Fe Ni O\n6 2 6 16\ndirect\n0.832550 0.167450 0.551677 Li\n0.832550 0.665099 0.551677 Li\n0.334901 0.167450 0.551677 Li\n0.665099 0.832550 0.051677 Li\n0.167450 0.334901 0.051677 Li\n0.167450 0.832550 0.051677 Li\n0.666667 0.333333 0.013881 Fe\n0.333333 0.666667 0.513881 Fe\n0.831938 0.168062 0.286686 Ni\n0.831938 0.663876 0.286686 Ni\n0.336124 0.168062 0.286686 Ni\n0.663876 0.831938 0.786686 Ni\n0.168062 0.336124 0.786686 Ni\n0.168062 0.831938 0.786686 Ni\n0.000000 0.000000 0.687601 O\n0.000000 0.000000 0.187601 O\n0.835977 0.164023 0.911245 O\n0.970116 0.485058 0.146931 O\n0.835977 0.671954 0.911245 O\n0.666667 0.333333 0.393666 O\n0.514942 0.029884 0.146931 O\n0.514942 0.485058 0.146931 O\n0.671954 0.835977 0.411245 O\n0.328046 0.164023 0.911245 O\n0.485058 0.514942 0.646931 O\n0.333333 0.666667 0.893666 O\n0.485058 0.970116 0.646931 O\n0.164023 0.328046 0.411245 O\n0.029884 0.514942 0.646931 O\n0.164023 0.835977 0.411245 O\n",
"nsites": 30,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.63765680989053,
"density_atomic": 0.11002930890746183,
"volume": 272.6546253710542,
"volume_molar": 5.4732151094985175,
"formula_full": "Li6 Fe2 Ni6 O16",
"formula_reduced": "Li3FeNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -185.17398266,
"energy_per_atom": -6.172466088666667,
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"updated_at": "2021-11-28T01:35:00.845000Z",
"spacegroup": 186
},
{
"id": "mp-1147530",
"created_at": "2022-09-04T14:40:53.122694Z",
"structure_string": "Cu1 Br2\n1.0\n4.831012 0.000000 0.000000\n0.000000 4.831012 0.000000\n0.000000 0.000000 4.210402\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
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"Br"
],
"chemical_system": "Br-Cu",
"density": 3.7743575251044943,
"density_atomic": 0.03052962423229412,
"volume": 98.2652120829778,
"volume_molar": 19.72556463249817,
"formula_full": "Cu1 Br2",
"formula_reduced": "CuBr2",
"formula_anonymous": "AB2",
"energy": -8.77259331,
"energy_per_atom": -2.9241977699999997,
"energy_above_hull": null,
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"total_magnetization": 0.0015531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.119000Z",
"spacegroup": 123
},
{
"id": "mp-1218766",
"created_at": "2022-09-04T14:40:53.151662Z",
"structure_string": "Sr2 Mn1 Ga1 O5 F1\n1.0\n3.882321 0.000000 0.000000\n0.000000 4.020422 0.000000\n0.000000 0.000000 7.793223\nSr Mn Ga O F\n2 1 1 5 1\ndirect\n0.500000 0.500000 0.763754 Sr\n0.500000 0.500000 0.236246 Sr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.751216 O\n0.000000 0.000000 0.248784 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Ga",
"O",
"F"
],
"chemical_system": "F-Ga-Mn-O-Sr",
"density": 5.445391151720516,
"density_atomic": 0.08220908500997777,
"volume": 121.64105705332074,
"volume_molar": 7.3253956777028835,
"formula_full": "Sr2 Mn1 Ga1 O5 F1",
"formula_reduced": "Sr2MnGaO5F",
"formula_anonymous": "ABCD2E5",
"energy": -68.96999311,
"energy_per_atom": -6.896999311,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:22.303000Z",
"spacegroup": 47
},
{
"id": "mp-1044765",
"created_at": "2022-09-04T14:40:53.163333Z",
"structure_string": "Pr2 Mn4 Zn2 O12\n1.0\n5.298374 0.000000 0.000000\n0.000000 5.439403 0.000000\n0.000000 0.000000 7.729599\nPr Mn Zn O\n2 4 2 12\ndirect\n0.010712 0.711123 0.000000 Pr\n0.510712 0.288877 0.500000 Pr\n0.999926 0.245465 0.750391 Mn\n0.999926 0.245465 0.249609 Mn\n0.499926 0.754535 0.250391 Mn\n0.499926 0.754535 0.749609 Mn\n0.485107 0.211888 0.000000 Zn\n0.985107 0.788112 0.500000 Zn\n0.076325 0.206926 0.500000 O\n0.221839 0.972886 0.802420 O\n0.221839 0.972886 0.197580 O\n0.305418 0.447160 0.192279 O\n0.305418 0.447160 0.807721 O\n0.373500 0.730101 0.500000 O\n0.576325 0.793074 0.000000 O\n0.721839 0.027114 0.697580 O\n0.721839 0.027114 0.302420 O\n0.805418 0.552840 0.692279 O\n0.805418 0.552840 0.307721 O\n0.873500 0.269899 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Pr-Zn",
"density": 6.1450415963012714,
"density_atomic": 0.0897799138564639,
"volume": 222.76697694291735,
"volume_molar": 6.707670459149614,
"formula_full": "Pr2 Mn4 Zn2 O12",
"formula_reduced": "PrMn2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -154.14678682,
"energy_per_atom": -7.707339340999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:57.537000Z",
"spacegroup": 31
},
{
"id": "mp-1104426",
"created_at": "2022-09-04T14:40:53.165402Z",
"structure_string": "Nd3 Ga10 Ni1\n1.0\n4.256990 0.000000 0.000000\n0.000000 4.284775 0.000000\n0.000000 0.000000 15.387498\nNd Ga Ni\n3 10 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.245420 Nd\n0.000000 0.000000 0.754580 Nd\n0.500000 0.500000 0.184569 Ga\n0.500000 0.500000 0.815431 Ga\n0.500000 0.500000 0.341577 Ga\n0.500000 0.500000 0.658423 Ga\n0.500000 0.000000 0.420356 Ga\n0.500000 0.000000 0.579644 Ga\n0.500000 0.000000 0.084637 Ga\n0.500000 0.000000 0.915363 Ga\n0.000000 0.500000 0.084093 Ga\n0.000000 0.500000 0.915907 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ga-Nd-Ni",
"density": 7.032410473540114,
"density_atomic": 0.04988033651953972,
"volume": 280.6717231050707,
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"formula_full": "Nd3 Ga10 Ni1",
"formula_reduced": "Nd3Ga10Ni",
"formula_anonymous": "AB3C10",
"energy": -58.08466727,
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"updated_at": "2021-11-28T01:35:00.207000Z",
"spacegroup": 47
},
{
"id": "mp-4410",
"created_at": "2022-09-04T14:40:53.178642Z",
"structure_string": "Yb1 Al4 Mo2\n1.0\n-3.385173 3.385173 2.670661\n3.385173 -3.385173 2.670661\n3.385173 3.385173 -2.670661\nYb Al Mo\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.304432 0.304432 0.608863 Al\n0.695568 0.304432 0.000000 Al\n0.304432 0.695568 0.000000 Al\n0.695568 0.695568 0.391137 Al\n0.250000 0.750000 0.500000 Mo\n0.750000 0.250000 0.500000 Mo\n",
"nsites": 7,
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"elements": [
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],
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"density_atomic": 0.05718176385486729,
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"formula_full": "Yb1 Al4 Mo2",
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"energy": -40.1708721,
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"updated_at": "2021-11-28T01:35:00.280000Z",
"spacegroup": 139
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{
"id": "mp-1196324",
"created_at": "2022-09-04T14:40:53.192918Z",
"structure_string": "Ag8 S8 O32\n1.0\n0.472748 0.000000 -9.707101\n-5.165327 -7.116993 5.030980\n-5.165327 7.116993 5.030980\nAg S O\n8 8 32\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.499776 0.292833 0.764471 S\n0.000224 0.235529 0.707167 S\n0.500224 0.707167 0.235529 S\n0.999776 0.764471 0.292833 S\n0.997097 0.254209 0.204030 S\n0.502903 0.795970 0.745791 S\n0.002903 0.745791 0.795970 S\n0.497097 0.204030 0.254209 S\n0.524493 0.706510 0.101018 O\n0.975507 0.898982 0.293490 O\n0.475507 0.293490 0.898982 O\n0.024493 0.101018 0.706510 O\n0.174124 0.375721 0.868389 O\n0.325876 0.131611 0.624279 O\n0.825876 0.624279 0.131611 O\n0.674124 0.868389 0.375721 O\n0.821421 0.179400 0.702166 O\n0.678579 0.297834 0.820600 O\n0.178579 0.820600 0.297834 O\n0.321421 0.702166 0.179400 O\n0.982417 0.282474 0.562031 O\n0.517583 0.437969 0.717526 O\n0.017583 0.717526 0.437969 O\n0.482417 0.562031 0.282474 O\n0.500003 0.804090 0.596318 O\n0.999997 0.403682 0.195910 O\n0.499997 0.195910 0.403682 O\n0.000003 0.596318 0.804090 O\n0.679822 0.803419 0.878980 O\n0.820178 0.121020 0.196581 O\n0.320178 0.196581 0.121020 O\n0.179822 0.878980 0.803419 O\n0.324074 0.631659 0.705779 O\n0.175926 0.294221 0.368341 O\n0.675926 0.368341 0.294221 O\n0.824074 0.705779 0.631659 O\n0.508444 0.936130 0.798544 O\n0.991556 0.201456 0.063870 O\n0.491556 0.063870 0.201456 O\n0.008444 0.798544 0.936130 O\n",
"nsites": 48,
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"elements": [
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"density": 3.9848610798324056,
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"volume": 679.8431433343387,
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"formula_full": "Ag8 S8 O32",
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"energy": -279.96696011,
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{
"id": "mp-1026730",
"created_at": "2022-09-04T14:40:53.213342Z",
"structure_string": "La1 Mg14 Bi1\n1.0\n6.541172 -0.000000 0.000000\n-3.270586 5.664821 -0.000000\n0.000000 0.000000 10.753981\nLa Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.177437 0.838718 0.125000 Mg\n0.161639 0.830819 0.625000 Mg\n0.661282 0.322563 0.125000 Mg\n0.669181 0.338361 0.625000 Mg\n0.661282 0.838718 0.125000 Mg\n0.669181 0.830819 0.625000 Mg\n0.335186 0.164814 0.377087 Mg\n0.335186 0.164814 0.872913 Mg\n0.335186 0.670372 0.377087 Mg\n0.335186 0.670372 0.872913 Mg\n0.829628 0.164814 0.377087 Mg\n0.829628 0.164814 0.872913 Mg\n0.833333 0.666667 0.365975 Mg\n0.833333 0.666667 0.884025 Mg\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.867641725939827,
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"volume": 398.4841257220181,
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"formula_full": "La1 Mg14 Bi1",
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"spacegroup": 187
},
{
"id": "mp-1102131",
"created_at": "2022-09-04T14:40:53.214965Z",
"structure_string": "Sr8 Pd4\n1.0\n0.000000 -4.955116 0.000000\n-8.322578 0.000000 0.000000\n0.000000 0.000000 -9.820031\nSr Pd\n8 4\ndirect\n0.750000 0.643993 0.073551 Sr\n0.750000 0.143993 0.426449 Sr\n0.250000 0.356007 0.926449 Sr\n0.250000 0.856007 0.573551 Sr\n0.750000 0.521058 0.662974 Sr\n0.750000 0.021058 0.837026 Sr\n0.250000 0.478942 0.337026 Sr\n0.250000 0.978942 0.162974 Sr\n0.750000 0.253377 0.110404 Pd\n0.750000 0.753377 0.389596 Pd\n0.250000 0.746623 0.889596 Pd\n0.250000 0.246623 0.610404 Pd\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Pd-Sr",
"density": 4.619656720737044,
"density_atomic": 0.029631708135453273,
"volume": 404.97159141637303,
"volume_molar": 20.323299394255052,
"formula_full": "Sr8 Pd4",
"formula_reduced": "Sr2Pd",
"formula_anonymous": "AB2",
"energy": -39.52330228,
"energy_per_atom": -3.2936085233333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.52330228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.503000Z",
"spacegroup": 62
},
{
"id": "mp-1206329",
"created_at": "2022-09-04T14:40:53.225420Z",
"structure_string": "Th2 Si2 Rh2\n1.0\n-2.080056 2.080056 7.228993\n2.080056 -2.080056 7.228993\n2.080056 2.080056 -7.228993\nTh Si Rh\n2 2 2\ndirect\n0.579194 0.579194 0.000000 Th\n0.329194 0.829194 0.500000 Th\n0.000093 0.000093 0.000000 Si\n0.750093 0.250093 0.500000 Si\n0.167713 0.167713 0.000000 Rh\n0.917713 0.417713 0.500000 Rh\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Si",
"Rh"
],
"chemical_system": "Rh-Si-Th",
"density": 9.636795300196392,
"density_atomic": 0.047958258046734176,
"volume": 125.10879761631759,
"volume_molar": 12.557046492663616,
"formula_full": "Th2 Si2 Rh2",
"formula_reduced": "ThSiRh",
"formula_anonymous": "ABC",
"energy": -46.36075947,
"energy_per_atom": -7.726793245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.36075947,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.587000Z",
"spacegroup": 109
}
]
}