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{
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"results": [
{
"id": "mp-1181164",
"created_at": "2022-09-04T14:47:58.684476Z",
"structure_string": "Mo6 S8\n1.0\n-2.943422 2.154709 1.244981\n-5.819630 -12.530048 4.359213\n9.696607 6.958890 2.644435\nMo S\n6 8\ndirect\n0.940159 0.802826 0.117522 Mo\n0.394428 0.375821 0.407551 Mo\n0.562145 0.881180 0.309941 Mo\n0.059841 0.197174 0.882478 Mo\n0.605572 0.624179 0.592449 Mo\n0.437855 0.118820 0.690059 Mo\n0.200565 0.265468 0.131937 S\n0.907228 0.320910 0.452111 S\n0.196840 0.320461 0.840082 S\n0.799435 0.734532 0.868063 S\n0.092772 0.679090 0.547889 S\n0.803160 0.679539 0.159918 S\n0.793145 0.942365 0.574559 S\n0.206855 0.057635 0.425441 S\n",
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{
"id": "mp-195",
"created_at": "2022-09-04T14:48:08.957737Z",
"structure_string": "Ho1 Pt3\n1.0\n4.112237 0.000000 0.000000\n0.000000 4.112237 0.000000\n0.000000 0.000000 4.112237\nHo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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},
{
"id": "mp-1192965",
"created_at": "2022-09-04T14:47:58.701252Z",
"structure_string": "Yb8 Pb4 S16\n1.0\n4.034504 0.000000 0.000000\n0.000000 12.625576 0.000000\n0.000000 0.000000 14.032924\nYb Pb S\n8 4 16\ndirect\n0.250000 0.545806 0.884992 Yb\n0.250000 0.045806 0.615008 Yb\n0.750000 0.454194 0.115008 Yb\n0.750000 0.954194 0.384992 Yb\n0.250000 0.661793 0.385133 Yb\n0.250000 0.161793 0.114867 Yb\n0.750000 0.338207 0.614867 Yb\n0.750000 0.838207 0.885133 Yb\n0.250000 0.720498 0.144429 Pb\n0.250000 0.220498 0.355571 Pb\n0.750000 0.279502 0.855571 Pb\n0.750000 0.779502 0.644429 Pb\n0.250000 0.851336 0.502746 S\n0.250000 0.351336 0.997254 S\n0.750000 0.148664 0.497254 S\n0.750000 0.648664 0.002746 S\n0.250000 0.734850 0.790720 S\n0.250000 0.234850 0.709280 S\n0.750000 0.265150 0.209280 S\n0.750000 0.765150 0.290720 S\n0.250000 0.513285 0.536383 S\n0.250000 0.013285 0.963617 S\n0.750000 0.486715 0.463617 S\n0.750000 0.986715 0.036383 S\n0.250000 0.532269 0.224909 S\n0.250000 0.032269 0.275091 S\n0.750000 0.467731 0.775091 S\n0.750000 0.967731 0.724909 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Pb-S-Yb",
"density": 6.333020804181984,
"density_atomic": 0.039171347114447384,
"volume": 714.8081968739056,
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"formula_full": "Yb8 Pb4 S16",
"formula_reduced": "Yb2PbS4",
"formula_anonymous": "AB2C4",
"energy": -135.80227366,
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"updated_at": "2021-11-28T01:38:29.712000Z",
"spacegroup": 62
},
{
"id": "mp-1189929",
"created_at": "2022-09-04T14:47:58.703620Z",
"structure_string": "Li4 Pt2 F12\n1.0\n4.749309 0.000000 0.000000\n0.000000 4.733844 0.000000\n0.000000 4.722194 9.335708\nLi Pt F\n4 2 12\ndirect\n0.482369 0.665292 0.836835 Li\n0.982369 0.334708 0.663165 Li\n0.517631 0.334708 0.163165 Li\n0.017631 0.665292 0.336835 Li\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.794621 0.297104 0.498043 F\n0.294621 0.702896 0.001957 F\n0.205379 0.702896 0.501957 F\n0.705379 0.297104 0.998043 F\n0.687745 0.644166 0.661387 F\n0.187745 0.355834 0.838613 F\n0.312255 0.355834 0.338613 F\n0.812255 0.644166 0.161387 F\n0.305316 0.033252 0.659801 F\n0.805316 0.966748 0.840199 F\n0.694684 0.966748 0.340199 F\n0.194684 0.033252 0.159801 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Pt",
"F"
],
"chemical_system": "F-Li-Pt",
"density": 5.110123382508605,
"density_atomic": 0.08575923078900065,
"volume": 209.88994227672868,
"volume_molar": 7.022148758326306,
"formula_full": "Li4 Pt2 F12",
"formula_reduced": "Li2PtF6",
"formula_anonymous": "AB2C6",
"energy": -86.24541771999999,
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"updated_at": "2021-11-28T01:38:29.702000Z",
"spacegroup": 14
},
{
"id": "mp-1245621",
"created_at": "2022-09-04T14:47:58.708288Z",
"structure_string": "Fe10 Ge4 N12\n1.0\n7.226768 1.780384 1.227454\n-2.472120 3.945807 0.000000\n-0.577717 -0.361950 9.900563\nFe Ge N\n10 4 12\ndirect\n0.212342 0.959895 0.969242 Fe\n0.787658 0.747554 0.530758 Fe\n0.787658 0.040105 0.030758 Fe\n0.212342 0.252446 0.469242 Fe\n0.099464 0.784033 0.638605 Fe\n0.900536 0.684569 0.861395 Fe\n0.900536 0.215967 0.361395 Fe\n0.099464 0.315431 0.138605 Fe\n0.000000 0.198566 0.750000 Fe\n0.000000 0.801434 0.250000 Fe\n0.566191 0.249358 0.593314 Ge\n0.433809 0.683168 0.906686 Ge\n0.433809 0.750642 0.406686 Ge\n0.566191 0.316832 0.093314 Ge\n0.854717 0.821203 0.697594 N\n0.145283 0.966486 0.802406 N\n0.145283 0.178797 0.302406 N\n0.854717 0.033514 0.197594 N\n0.127848 0.430615 0.606026 N\n0.872152 0.302768 0.893974 N\n0.872152 0.569385 0.393974 N\n0.127848 0.697232 0.106026 N\n0.324660 0.994356 0.537914 N\n0.675340 0.669697 0.962086 N\n0.675340 0.005644 0.462086 N\n0.324660 0.330303 0.037914 N\n",
"nsites": 26,
"nelements": 3,
"elements": [
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"Ge",
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],
"chemical_system": "Fe-Ge-N",
"density": 5.1211814515435545,
"density_atomic": 0.07883786581833921,
"volume": 329.7907639954391,
"volume_molar": 7.638640008186439,
"formula_full": "Fe10 Ge4 N12",
"formula_reduced": "Fe5(GeN3)2",
"formula_anonymous": "A2B5C6",
"energy": -202.08226332,
"energy_per_atom": -7.772394743076924,
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"updated_at": "2021-11-28T01:38:26.754000Z",
"spacegroup": 15
},
{
"id": "mp-1112609",
"created_at": "2022-09-04T14:47:58.711417Z",
"structure_string": "Cs2 In1 Cu1 Cl6\n1.0\n0.000000 5.172829 5.172829\n5.172829 0.000000 5.172829\n5.172829 5.172829 0.000000\nCs In Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Cu\n0.748263 0.251737 0.251737 Cl\n0.251737 0.251737 0.748263 Cl\n0.251737 0.748263 0.748263 Cl\n0.251737 0.748263 0.251737 Cl\n0.748263 0.251737 0.748263 Cl\n0.748263 0.748263 0.251737 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cs-Cu-In",
"density": 3.9403001579398538,
"density_atomic": 0.036123151976062313,
"volume": 276.8307706544182,
"volume_molar": 16.671138675801835,
"formula_full": "Cs2 In1 Cu1 Cl6",
"formula_reduced": "Cs2InCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.67525352,
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"updated_at": "2021-11-28T01:38:25.273000Z",
"spacegroup": 225
},
{
"id": "mp-1018678",
"created_at": "2022-09-04T14:47:58.721637Z",
"structure_string": "Cs1 H1 S1 O3\n1.0\n3.419485 -3.251245 0.000000\n3.419485 3.251245 0.000000\n0.328202 0.000000 4.706990\nCs H S O\n1 1 1 3\ndirect\n0.995686 0.995686 0.995686 Cs\n0.597373 0.597373 0.597373 H\n0.439247 0.439247 0.439247 S\n0.519190 0.519190 0.140915 O\n0.140915 0.519190 0.519190 O\n0.519190 0.140915 0.519190 O\n",
"nsites": 6,
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"elements": [
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"H",
"S",
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"density": 3.3949367843999223,
"density_atomic": 0.05732810401124083,
"volume": 104.66070880040837,
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"formula_full": "Cs1 H1 S1 O3",
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{
"id": "mp-1194376",
"created_at": "2022-09-04T14:47:58.750104Z",
"structure_string": "Ba4 Sm8 S16\n1.0\n4.145800 0.000000 0.000000\n0.000000 12.358614 0.000000\n0.000000 0.000000 14.865107\nBa Sm S\n4 8 16\ndirect\n0.250000 0.754511 0.340584 Ba\n0.250000 0.254511 0.159416 Ba\n0.750000 0.245489 0.659416 Ba\n0.750000 0.745489 0.840584 Ba\n0.250000 0.424266 0.896053 Sm\n0.250000 0.924266 0.603947 Sm\n0.750000 0.575734 0.103947 Sm\n0.750000 0.075734 0.396053 Sm\n0.250000 0.424768 0.392762 Sm\n0.250000 0.924768 0.107238 Sm\n0.750000 0.575232 0.607238 Sm\n0.750000 0.075232 0.892762 Sm\n0.250000 0.210497 0.827738 S\n0.250000 0.710497 0.672262 S\n0.750000 0.789503 0.172262 S\n0.750000 0.289503 0.327738 S\n0.250000 0.129545 0.520555 S\n0.250000 0.629545 0.979445 S\n0.750000 0.870455 0.479445 S\n0.750000 0.370455 0.020555 S\n0.250000 0.516902 0.217017 S\n0.250000 0.016902 0.282983 S\n0.750000 0.483098 0.782983 S\n0.750000 0.983098 0.717017 S\n0.250000 0.422568 0.579320 S\n0.250000 0.922568 0.920680 S\n0.750000 0.577432 0.420680 S\n0.750000 0.077432 0.079320 S\n",
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"formula_full": "Ba4 Sm8 S16",
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{
"id": "mp-1233665",
"created_at": "2022-09-04T14:47:58.753096Z",
"structure_string": "Mg1 S8 O20 F8\n1.0\n8.228063 -0.168766 0.000000\n-0.174978 7.698944 0.000000\n0.000000 0.000000 9.943530\nMg S O F\n1 8 20 8\ndirect\n0.500000 0.500000 0.411416 Mg\n0.592996 0.168540 0.639959 S\n0.407004 0.831460 0.639959 S\n0.332331 0.929722 0.129678 S\n0.803978 0.593327 0.351705 S\n0.196022 0.406673 0.351705 S\n0.927531 0.669309 0.865786 S\n0.072469 0.330691 0.865786 S\n0.667669 0.070278 0.129678 S\n0.499803 0.777348 0.527140 O\n0.360578 0.721860 0.748456 O\n0.221306 0.895288 0.235984 O\n0.651867 0.636281 0.274832 O\n0.348133 0.363719 0.274832 O\n0.894336 0.786442 0.760453 O\n0.105664 0.213558 0.760453 O\n0.778694 0.104712 0.235984 O\n0.500000 0.000000 0.206491 O\n0.000000 0.500000 0.787626 O\n0.000000 0.500000 0.309142 O\n0.500000 0.000000 0.711734 O\n0.696653 0.967917 0.014157 O\n0.500197 0.222652 0.527140 O\n0.020869 0.709780 0.982351 O\n0.260677 0.509557 0.470449 O\n0.739323 0.490443 0.470449 O\n0.303347 0.032083 0.014157 O\n0.979131 0.290220 0.982351 O\n0.639422 0.278140 0.748456 O\n0.605387 0.249641 0.078744 F\n0.239600 0.417683 0.913145 F\n0.760400 0.582317 0.913145 F\n0.139354 0.220099 0.420862 F\n0.860646 0.779901 0.420862 F\n0.394613 0.750359 0.078744 F\n0.255222 0.922001 0.584900 F\n0.744778 0.077999 0.584900 F\n",
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"formula_full": "Mg1 S8 O20 F8",
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{
"id": "mp-1097382",
"created_at": "2022-09-04T14:47:58.758633Z",
"structure_string": "Zr2 Mo1 Pd1\n1.0\n-4.721904 5.657555 8.091062\n4.721904 -5.657555 8.091062\n4.721904 5.657555 -8.091062\nZr Mo Pd\n2 1 1\ndirect\n0.000000 0.236791 0.236791 Zr\n0.000000 0.763209 0.763209 Zr\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Pd\n",
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{
"id": "mp-1080453",
"created_at": "2022-09-04T14:47:58.762322Z",
"structure_string": "Nd2 As2 Ru2 O2\n1.0\n4.134591 0.000000 0.000000\n0.000000 4.134591 0.000000\n0.000000 0.000000 8.325312\nNd As Ru O\n2 2 2 2\ndirect\n0.000000 0.500000 0.636937 Nd\n0.500000 0.000000 0.363063 Nd\n0.000000 0.500000 0.156103 As\n0.500000 0.000000 0.843897 As\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.05985774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.800000Z",
"spacegroup": 129
},
{
"id": "mp-720842",
"created_at": "2022-09-04T14:47:58.788315Z",
"structure_string": "Ba2 H16 Pt2 C8 N8 O8\n1.0\n6.981585 6.179329 0.000000\n-6.981585 6.179329 0.000000\n0.000000 2.042135 6.359135\nBa H Pt C N O\n2 16 2 8 8 8\ndirect\n0.370351 0.629649 0.750000 Ba\n0.629649 0.370351 0.250000 Ba\n0.709149 0.506358 0.657658 H\n0.493642 0.290851 0.842342 H\n0.290851 0.493642 0.342342 H\n0.506358 0.709149 0.157658 H\n0.714483 0.629126 0.459729 H\n0.370874 0.285517 0.040271 H\n0.285517 0.370874 0.540271 H\n0.629126 0.714483 0.959729 H\n0.909693 0.532549 0.809080 H\n0.467451 0.090307 0.690920 H\n0.090307 0.467451 0.190920 H\n0.532549 0.909693 0.309080 H\n0.874493 0.374081 0.778419 H\n0.625919 0.125507 0.721581 H\n0.125507 0.625919 0.221581 H\n0.374081 0.874493 0.278419 H\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.904758 0.786621 0.086951 C\n0.213379 0.095242 0.413049 C\n0.095242 0.213379 0.913049 C\n0.786621 0.904758 0.586951 C\n0.197504 0.935563 0.946457 C\n0.064437 0.802496 0.553543 C\n0.802496 0.064437 0.053543 C\n0.935563 0.197504 0.446457 C\n0.850124 0.660540 0.137073 N\n0.339460 0.149876 0.362927 N\n0.149876 0.339460 0.862927 N\n0.660540 0.850124 0.637073 N\n0.311798 0.893417 0.911740 N\n0.106583 0.688202 0.588260 N\n0.688202 0.106583 0.088260 N\n0.893417 0.311798 0.411740 N\n0.648305 0.542866 0.557851 O\n0.457134 0.351695 0.942149 O\n0.351695 0.457134 0.442149 O\n0.542866 0.648305 0.057851 O\n0.827320 0.449608 0.835893 O\n0.550392 0.172680 0.664107 O\n0.172680 0.550392 0.164107 O\n0.449608 0.827320 0.335893 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Ba",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-Pt",
"density": 3.0780969302371015,
"density_atomic": 0.08019167549336714,
"volume": 548.6853807367992,
"volume_molar": 7.509683172161811,
"formula_full": "Ba2 H16 Pt2 C8 N8 O8",
"formula_reduced": "BaH8PtC4(NO)4",
"formula_anonymous": "ABC4D4E4F8",
"energy": -286.96891448,
"energy_per_atom": -6.522020783636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.58491448,
"band_gap": 1.835,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055501,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.067000Z",
"spacegroup": 15
}
]
}