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{
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"results": [
{
"id": "mp-1217199",
"created_at": "2022-09-04T14:41:04.553385Z",
"structure_string": "Ti1 H20 C8 N2 F6\n1.0\n7.954220 0.000000 0.000000\n-0.028457 7.959149 0.000000\n-3.929793 -3.884837 5.787494\nTi H C N F\n1 20 8 2 6\ndirect\n0.996493 0.999582 0.999001 Ti\n0.006954 0.209003 0.480238 H\n0.473215 0.012495 0.266794 H\n0.792251 0.524408 0.797129 H\n0.993167 0.790569 0.519798 H\n0.522624 0.996420 0.723543 H\n0.213582 0.474811 0.217068 H\n0.036626 0.231972 0.730858 H\n0.686974 0.979395 0.466935 H\n0.775055 0.302767 0.805311 H\n0.970707 0.777903 0.277128 H\n0.302159 0.031238 0.532004 H\n0.225449 0.690592 0.196864 H\n0.060285 0.452759 0.721922 H\n0.679861 0.956019 0.226919 H\n0.550101 0.328374 0.606201 H\n0.945927 0.551410 0.275396 H\n0.326666 0.049458 0.777227 H\n0.454749 0.670862 0.398378 H\n0.733800 0.243754 0.243858 H\n0.492429 0.716592 0.730156 H\n0.984238 0.289979 0.620339 C\n0.636455 0.031419 0.349542 C\n0.715637 0.362001 0.695803 C\n0.020531 0.715151 0.383406 C\n0.359203 0.975255 0.644751 C\n0.289142 0.636625 0.311561 C\n0.650752 0.289165 0.329969 C\n0.324170 0.668181 0.634601 C\n0.760007 0.259775 0.514180 N\n0.246369 0.750695 0.496179 N\n0.153177 0.109458 0.939343 F\n0.782783 0.851853 0.676089 F\n0.885058 0.216832 0.051821 F\n0.822845 0.883907 0.044525 F\n0.204843 0.145641 0.318627 F\n0.105117 0.782580 0.955434 F\n",
"nsites": 37,
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"elements": [
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"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Ti",
"density": 1.387328257018917,
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"volume": 366.3994283910063,
"volume_molar": 5.963537654470757,
"formula_full": "Ti1 H20 C8 N2 F6",
"formula_reduced": "TiH20C8(NF3)2",
"formula_anonymous": "AB2C6D8E20",
"energy": -200.14670058,
"energy_per_atom": -5.409370285945945,
"energy_above_hull": null,
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"energy_uncorrected": -196.65270058,
"band_gap": 1.8836,
"is_gap_direct": false,
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"total_magnetization": 1.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.549000Z",
"spacegroup": 1
},
{
"id": "mp-1203070",
"created_at": "2022-09-04T14:41:04.566273Z",
"structure_string": "Na4 Cu3 S8 N5 O12\n1.0\n-6.877621 6.877621 2.944337\n6.877621 -6.877621 2.944337\n6.877621 6.877621 -2.944337\nNa Cu S N O\n4 3 8 5 12\ndirect\n0.673971 0.212549 0.886519 Na\n0.326029 0.787451 0.113481 Na\n0.212549 0.326029 0.538578 Na\n0.787451 0.673971 0.461422 Na\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.073119 0.602907 0.676026 S\n0.926881 0.397093 0.323974 S\n0.602907 0.926881 0.529788 S\n0.397093 0.073119 0.470212 S\n0.230051 0.587165 0.817216 S\n0.769949 0.412835 0.182784 S\n0.587165 0.769949 0.357114 S\n0.412835 0.230051 0.642886 S\n0.959935 0.131162 0.091097 N\n0.040065 0.868838 0.908903 N\n0.131162 0.040065 0.171226 N\n0.868838 0.959935 0.828774 N\n0.500000 0.500000 0.000000 N\n0.465458 0.845785 0.898653 O\n0.947131 0.566804 0.101347 O\n0.845785 0.947131 0.380327 O\n0.566804 0.465458 0.619673 O\n0.534542 0.154215 0.101347 O\n0.052869 0.433196 0.898653 O\n0.154215 0.052869 0.619673 O\n0.433196 0.534542 0.380327 O\n0.253273 0.484256 0.737529 O\n0.746727 0.515744 0.262471 O\n0.484256 0.746727 0.230983 O\n0.515744 0.253273 0.769017 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Na",
"Cu",
"S",
"N",
"O"
],
"chemical_system": "Cu-N-Na-O-S",
"density": 2.3880056874306588,
"density_atomic": 0.05744152889907962,
"volume": 557.0882358688878,
"volume_molar": 10.483949287945384,
"formula_full": "Na4 Cu3 S8 N5 O12",
"formula_reduced": "Na4Cu3S8N5O12",
"formula_anonymous": "A3B4C5D8E12",
"energy": -167.52193673,
"energy_per_atom": -5.2350605228125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.47293673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8798125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.703000Z",
"spacegroup": 87
},
{
"id": "mp-1216909",
"created_at": "2022-09-04T14:41:04.569996Z",
"structure_string": "Ti4 Nb4 Tl4 O20\n1.0\n3.839788 0.000000 0.000000\n0.000000 6.527828 0.000000\n0.000000 0.000000 19.197220\nTi Nb Tl O\n4 4 4 20\ndirect\n0.250000 0.317120 0.966892 Ti\n0.250000 0.817120 0.533108 Ti\n0.750000 0.682880 0.033108 Ti\n0.750000 0.182880 0.466892 Ti\n0.250000 0.771915 0.892664 Nb\n0.250000 0.271915 0.607336 Nb\n0.750000 0.228085 0.107336 Nb\n0.750000 0.728085 0.392664 Nb\n0.250000 0.770691 0.195810 Tl\n0.250000 0.270691 0.304190 Tl\n0.750000 0.229309 0.804190 Tl\n0.750000 0.729309 0.695810 Tl\n0.250000 0.240584 0.077626 O\n0.250000 0.740584 0.422374 O\n0.750000 0.759416 0.922374 O\n0.750000 0.259416 0.577626 O\n0.250000 0.464071 0.883168 O\n0.250000 0.964071 0.616832 O\n0.750000 0.535929 0.116832 O\n0.750000 0.035929 0.383168 O\n0.250000 0.064479 0.929372 O\n0.250000 0.564479 0.570628 O\n0.750000 0.935521 0.070628 O\n0.750000 0.435521 0.429372 O\n0.250000 0.644581 0.009761 O\n0.250000 0.144581 0.490239 O\n0.750000 0.355419 0.990239 O\n0.750000 0.855419 0.509761 O\n0.250000 0.831927 0.800559 O\n0.250000 0.331927 0.699441 O\n0.750000 0.168073 0.199441 O\n0.750000 0.668073 0.300559 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ti",
"Nb",
"Tl",
"O"
],
"chemical_system": "Nb-O-Ti-Tl",
"density": 5.86868419040555,
"density_atomic": 0.0665021500607918,
"volume": 481.187449890684,
"volume_molar": 9.05555798495983,
"formula_full": "Ti4 Nb4 Tl4 O20",
"formula_reduced": "TiNbTlO5",
"formula_anonymous": "ABCD5",
"energy": -272.07209167,
"energy_per_atom": -8.5022528646875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -258.33209167,
"band_gap": 2.4489,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.680000Z",
"spacegroup": 62
},
{
"id": "mp-1032311",
"created_at": "2022-09-04T14:41:04.573037Z",
"structure_string": "Cs1 Mg6 Co1 O8\n1.0\n9.368716 0.000000 0.000000\n0.000000 4.460356 0.000000\n0.000000 0.000000 4.460356\nCs Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.277197 0.000000 0.500000 Mg\n0.722803 0.000000 0.500000 Mg\n0.277197 0.500000 0.000000 Mg\n0.722803 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.264958 0.000000 0.000000 O\n0.735042 0.000000 0.000000 O\n0.288160 0.500000 0.500000 O\n0.711840 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Cs-Mg-O",
"density": 4.1486089408687175,
"density_atomic": 0.08584220458619314,
"volume": 186.38850291798587,
"volume_molar": 7.015361253861135,
"formula_full": "Cs1 Mg6 Co1 O8",
"formula_reduced": "CsMg6CoO8",
"formula_anonymous": "ABC6D8",
"energy": -91.44960393,
"energy_per_atom": -5.715600245625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -84.31560393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.6661675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.299000Z",
"spacegroup": 123
},
{
"id": "mp-7425",
"created_at": "2022-09-04T14:41:04.574285Z",
"structure_string": "Tb1 Pt1\n1.0\n3.514847 0.000000 0.000000\n0.000000 3.514847 0.000000\n0.000000 0.000000 3.514847\nTb Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Tb",
"Pt"
],
"chemical_system": "Pt-Tb",
"density": 13.537689685043564,
"density_atomic": 0.04605859866509515,
"volume": 43.42294507356932,
"volume_molar": 13.074954372339151,
"formula_full": "Tb1 Pt1",
"formula_reduced": "TbPt",
"formula_anonymous": "AB",
"energy": -13.0823207,
"energy_per_atom": -6.54116035,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -13.0823207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.409000Z",
"spacegroup": 221
},
{
"id": "mp-1096400",
"created_at": "2022-09-04T14:41:04.581115Z",
"structure_string": "Cs2 Cd1 Hg1\n1.0\n-7.080677 7.851528 10.057049\n7.080677 -7.851528 10.057049\n7.080677 7.851528 -10.057049\nCs Cd Hg\n2 1 1\ndirect\n0.749053 0.000000 0.749053 Cs\n0.250947 0.000000 0.250947 Cs\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
"Cs",
"Cd",
"Hg"
],
"chemical_system": "Cd-Cs-Hg",
"density": 0.42976102505157343,
"density_atomic": 0.0017885474503379396,
"volume": 2236.4517079176258,
"volume_molar": 336.70567470055875,
"formula_full": "Cs2 Cd1 Hg1",
"formula_reduced": "Cs2CdHg",
"formula_anonymous": "ABC2",
"energy": -1.34018714,
"energy_per_atom": -0.335046785,
"energy_above_hull": null,
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"energy_uncorrected": -1.34018714,
"band_gap": 0.1491,
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"total_magnetization": 1.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.317000Z",
"spacegroup": 71
},
{
"id": "mp-582240",
"created_at": "2022-09-04T14:41:04.582533Z",
"structure_string": "Sm26 Cd116\n1.0\n7.950209 -13.770166 0.000000\n7.950209 13.770166 0.000000\n0.000000 0.000000 15.612045\nSm Cd\n26 116\ndirect\n0.411381 0.205690 0.552544 Sm\n0.871691 0.743381 0.250000 Sm\n0.205690 0.411381 0.052544 Sm\n0.087398 0.543699 0.750000 Sm\n0.794310 0.588619 0.947456 Sm\n0.794310 0.205690 0.552544 Sm\n0.912602 0.456301 0.250000 Sm\n0.794310 0.205690 0.947456 Sm\n0.794310 0.588619 0.552544 Sm\n0.456301 0.912602 0.750000 Sm\n0.128309 0.871691 0.750000 Sm\n0.871691 0.128309 0.250000 Sm\n0.588619 0.794310 0.052544 Sm\n0.588619 0.794310 0.447456 Sm\n0.205690 0.794310 0.447456 Sm\n0.000000 0.000000 0.000000 Sm\n0.456301 0.543699 0.750000 Sm\n0.543699 0.087398 0.250000 Sm\n0.128309 0.256619 0.750000 Sm\n0.743381 0.871691 0.750000 Sm\n0.205690 0.411381 0.447456 Sm\n0.411381 0.205690 0.947456 Sm\n0.000000 0.000000 0.500000 Sm\n0.256619 0.128309 0.250000 Sm\n0.205690 0.794310 0.052544 Sm\n0.543699 0.456301 0.250000 Sm\n0.907612 0.092388 0.655723 Cd\n0.000000 0.198355 0.000000 Cd\n0.635257 0.964024 0.602186 Cd\n0.364743 0.328766 0.397814 Cd\n0.671234 0.635257 0.102186 Cd\n0.600273 0.399727 0.051927 Cd\n0.635257 0.671234 0.897814 Cd\n0.964024 0.635257 0.102186 Cd\n0.200545 0.600273 0.948073 Cd\n0.092388 0.907612 0.344277 Cd\n0.560637 0.121275 0.646204 Cd\n0.815224 0.907612 0.344277 Cd\n0.733011 0.266989 0.750000 Cd\n0.439363 0.878725 0.353796 Cd\n0.328766 0.364743 0.897814 Cd\n0.035976 0.671234 0.897814 Cd\n0.531082 0.765541 0.841532 Cd\n0.801645 0.801645 0.000000 Cd\n0.364743 0.035976 0.397814 Cd\n0.000000 0.198355 0.500000 Cd\n0.918809 0.642793 0.750000 Cd\n0.198355 0.198355 0.500000 Cd\n0.671234 0.035976 0.102186 Cd\n0.600273 0.399727 0.448073 Cd\n0.765541 0.531082 0.341532 Cd\n0.765541 0.531082 0.158468 Cd\n0.964024 0.328766 0.102186 Cd\n0.666667 0.333333 0.595684 Cd\n0.276016 0.918809 0.250000 Cd\n0.468918 0.234459 0.341532 Cd\n0.035976 0.364743 0.602186 Cd\n0.333333 0.666667 0.750000 Cd\n0.723984 0.081191 0.750000 Cd\n0.035976 0.364743 0.897814 Cd\n0.801645 0.000000 0.500000 Cd\n0.600273 0.200545 0.448073 Cd\n0.671234 0.035976 0.397814 Cd\n0.357207 0.081191 0.750000 Cd\n0.918809 0.276016 0.750000 Cd\n0.000000 0.801645 0.000000 Cd\n0.439363 0.560637 0.146204 Cd\n0.121275 0.560637 0.353796 Cd\n0.500000 0.000000 0.500000 Cd\n0.907612 0.815224 0.844277 Cd\n0.092388 0.184776 0.155723 Cd\n0.035976 0.671234 0.602186 Cd\n0.328766 0.364743 0.602186 Cd\n0.560637 0.121275 0.853796 Cd\n0.200545 0.600273 0.551927 Cd\n0.635257 0.671234 0.602186 Cd\n0.439363 0.560637 0.353796 Cd\n0.000000 0.000000 0.250000 Cd\n0.600273 0.200545 0.051927 Cd\n0.799455 0.399727 0.448073 Cd\n0.733011 0.466022 0.750000 Cd\n0.399727 0.799455 0.948073 Cd\n0.666667 0.333333 0.904316 Cd\n0.234459 0.468918 0.841532 Cd\n0.765541 0.234459 0.158468 Cd\n0.276016 0.357207 0.250000 Cd\n0.399727 0.600273 0.551927 Cd\n0.364743 0.035976 0.102186 Cd\n0.765541 0.234459 0.341532 Cd\n0.815224 0.907612 0.155723 Cd\n0.328766 0.964024 0.897814 Cd\n0.878725 0.439363 0.853796 Cd\n0.907612 0.815224 0.655723 Cd\n0.121275 0.560637 0.146204 Cd\n0.964024 0.328766 0.397814 Cd\n0.642793 0.723984 0.250000 Cd\n0.560637 0.439363 0.853796 Cd\n0.468918 0.234459 0.158468 Cd\n0.801645 0.801645 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.184776 0.092388 0.655723 Cd\n0.198355 0.198355 0.000000 Cd\n0.198355 0.000000 0.500000 Cd\n0.081191 0.357207 0.250000 Cd\n0.671234 0.635257 0.397814 Cd\n0.531082 0.765541 0.658468 Cd\n0.799455 0.399727 0.051927 Cd\n0.364743 0.328766 0.102186 Cd\n0.234459 0.765541 0.841532 Cd\n0.666667 0.333333 0.250000 Cd\n0.439363 0.878725 0.146204 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234459 0.765541 0.658468 Cd\n0.333333 0.666667 0.404316 Cd\n0.198355 0.000000 0.000000 Cd\n0.081191 0.723984 0.250000 Cd\n0.000000 0.801645 0.500000 Cd\n0.635257 0.964024 0.897814 Cd\n0.500000 0.500000 0.500000 Cd\n0.184776 0.092388 0.844277 Cd\n0.533978 0.266989 0.750000 Cd\n0.092388 0.907612 0.155723 Cd\n0.907612 0.092388 0.844277 Cd\n0.560637 0.439363 0.646204 Cd\n0.357207 0.276016 0.750000 Cd\n0.266989 0.733011 0.250000 Cd\n0.964024 0.635257 0.397814 Cd\n0.333333 0.666667 0.095684 Cd\n0.266989 0.533978 0.250000 Cd\n0.801645 0.000000 0.000000 Cd\n0.642793 0.918809 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.878725 0.439363 0.646204 Cd\n0.328766 0.964024 0.602186 Cd\n0.000000 0.500000 0.000000 Cd\n0.092388 0.184776 0.344277 Cd\n0.399727 0.600273 0.948073 Cd\n0.234459 0.468918 0.658468 Cd\n0.723984 0.642793 0.750000 Cd\n0.399727 0.799455 0.551927 Cd\n0.466022 0.733011 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Sm",
"Cd"
],
"chemical_system": "Cd-Sm",
"density": 8.233539777495766,
"density_atomic": 0.041541371688978944,
"volume": 3418.2790366951954,
"volume_molar": 14.49673064502512,
"formula_full": "Sm26 Cd116",
"formula_reduced": "Sm13Cd58",
"formula_anonymous": "A13B58",
"energy": -262.53992928,
"energy_per_atom": -1.848872741408451,
"energy_above_hull": null,
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"energy_uncorrected": -262.53992928,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:09.099000Z",
"spacegroup": 194
},
{
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{
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