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{
"id": "mp-673816",
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"structure_string": "Sr10 Mn5 Zn9 As10 O10\n1.0\n11.557806 1.938212 23.591379\n5.672392 6.122882 9.211480\n-1.437473 1.123945 11.759797\nSr Mn Zn As O\n10 5 9 10 10\ndirect\n0.470860 0.414948 0.117101 Sr\n0.642883 0.331195 0.144507 Sr\n0.823522 0.464786 0.766008 Sr\n0.707842 0.627006 0.172576 Sr\n0.003965 0.487580 0.826084 Sr\n0.184024 0.119697 0.167372 Sr\n0.122355 0.720048 0.892052 Sr\n0.427851 0.088309 0.086944 Sr\n0.351874 0.608255 0.903286 Sr\n0.460691 0.817535 0.707232 Sr\n0.016499 0.017816 0.121510 Mn\n0.068883 0.126784 0.157776 Mn\n0.563850 0.743661 0.835986 Mn\n0.679957 0.987909 0.835803 Mn\n0.977125 0.669080 0.004221 Mn\n0.076223 0.384113 0.455286 Zn\n0.324161 0.290204 0.396255 Zn\n0.988711 0.936875 0.665826 Zn\n0.486058 0.127309 0.583544 Zn\n0.362564 0.776123 0.514132 Zn\n0.712916 0.082310 0.481238 Zn\n0.836842 0.198209 0.513067 Zn\n0.755958 0.758330 0.433402 Zn\n0.004838 0.721240 0.418676 Zn\n0.837895 0.365421 0.551818 As\n0.025020 0.179057 0.819226 As\n0.276558 0.384205 0.634428 As\n0.212886 0.955547 0.482640 As\n0.475375 0.356321 0.623011 As\n0.370363 0.950288 0.522920 As\n0.718144 0.235849 0.540783 As\n0.717934 0.928248 0.188820 As\n0.929499 0.659464 0.327854 As\n0.087358 0.753557 0.428565 As\n0.932666 0.296455 0.150096 O\n0.276687 0.841732 0.043451 O\n0.135215 0.697451 0.098352 O\n0.577163 0.696657 0.004207 O\n0.456523 0.269927 0.079041 O\n0.752562 0.846897 0.945155 O\n0.461989 0.710234 0.978757 O\n0.921466 0.962218 0.922406 O\n0.677388 0.791295 0.924896 O\n0.056855 0.369854 0.033693 O\n",
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"formula_full": "Sr10 Mn5 Zn9 As10 O10",
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{
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"structure_string": "Sr1 Y1 Cu3 Se4\n1.0\n6.285544 0.000000 0.000000\n0.000000 6.285544 0.000000\n0.000000 0.000000 6.285544\nSr Y Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.237293 0.237293 0.237293 Se\n0.762707 0.762707 0.237293 Se\n0.237293 0.762707 0.762707 Se\n0.762707 0.237293 0.762707 Se\n",
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"formula_full": "Sr1 Y1 Cu3 Se4",
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"formula_anonymous": "ABC3D4",
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"spacegroup": 215
},
{
"id": "mp-1223241",
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"structure_string": "La2 C1 N2 O2\n1.0\n0.000000 2.959399 6.296365\n2.817416 0.000000 6.296365\n2.817416 2.959399 0.000000\nLa C N O\n2 1 2 2\ndirect\n0.150058 0.151764 0.849942 La\n0.848236 0.849942 0.151764 La\n0.473984 0.526016 0.526016 C\n0.516398 0.483602 0.195276 N\n0.804724 0.195276 0.483602 N\n0.753300 0.746700 0.746700 O\n0.253300 0.246700 0.246700 O\n",
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},
{
"id": "mp-1187014",
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"structure_string": "Sm1 Eu1 Rh2\n1.0\n0.000000 3.506111 3.506111\n3.506111 0.000000 3.506111\n3.506111 3.506111 0.000000\nSm Eu Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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{
"id": "mp-1346287",
"created_at": "2022-09-04T14:47:24.671973Z",
"structure_string": "Ca2 Ti2 P4 O14\n1.0\n6.607080 0.000000 0.000000\n0.859090 6.614919 0.000000\n0.517733 2.751799 6.187808\nCa Ti P O\n2 2 4 14\ndirect\n0.857880 0.271641 0.173448 Ca\n0.142120 0.728359 0.826552 Ca\n0.640755 0.094080 0.791335 Ti\n0.359245 0.905920 0.208665 Ti\n0.139374 0.231843 0.745671 P\n0.860626 0.768157 0.254329 P\n0.626318 0.641305 0.672801 P\n0.373682 0.358695 0.327199 P\n0.774386 0.606442 0.481946 O\n0.225614 0.393558 0.518054 O\n0.973288 0.105063 0.715778 O\n0.026712 0.894937 0.284222 O\n0.584052 0.257139 0.427221 O\n0.415948 0.742861 0.572779 O\n0.373410 0.596005 0.154017 O\n0.626590 0.403995 0.845983 O\n0.932226 0.618904 0.139042 O\n0.067774 0.381096 0.860958 O\n0.682664 0.949419 0.143302 O\n0.317336 0.050581 0.856698 O\n0.270941 0.207338 0.257149 O\n0.729059 0.792662 0.742851 O\n",
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"elements": [
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"density_atomic": 0.08134891319593705,
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"formula_full": "Ca2 Ti2 P4 O14",
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"spacegroup": 2
},
{
"id": "mp-22980",
"created_at": "2022-09-04T14:47:24.677018Z",
"structure_string": "Li2 Co1 Cl4\n1.0\n3.644883 -5.146693 0.000000\n3.644883 5.146693 0.000000\n0.000000 0.000000 3.627450\nLi Co Cl\n2 1 4\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.772096 0.772096 0.500000 Cl\n0.762800 0.237200 0.000000 Cl\n0.227904 0.227904 0.500000 Cl\n0.237200 0.762800 0.000000 Cl\n",
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"volume": 136.09534976864015,
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"formula_full": "Li2 Co1 Cl4",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-1228346",
"created_at": "2022-09-04T14:47:24.678097Z",
"structure_string": "Ba2 Si3 Au1\n1.0\n2.161894 -3.744511 0.000000\n2.161894 3.744511 0.000000\n0.000000 0.000000 10.039557\nBa Si Au\n2 3 1\ndirect\n0.666667 0.333333 0.246798 Ba\n0.666667 0.333333 0.753202 Ba\n0.000000 0.000000 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.000000 Au\n",
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"formula_full": "Ba2 Si3 Au1",
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"spacegroup": 187
},
{
"id": "mp-21409",
"created_at": "2022-09-04T14:47:24.683767Z",
"structure_string": "Zn2 In4 S8\n1.0\n1.961781 -3.397903 0.000000\n1.961781 3.397903 0.000000\n0.000000 0.000000 26.608769\nZn In S\n2 4 8\ndirect\n0.333333 0.666667 0.578369 Zn\n0.666667 0.333333 0.421631 Zn\n0.333333 0.666667 0.106124 In\n0.666667 0.333333 0.893876 In\n0.000000 0.000000 0.742423 In\n0.000000 0.000000 0.257577 In\n0.666667 0.333333 0.571832 S\n0.333333 0.666667 0.196731 S\n0.666667 0.333333 0.063323 S\n0.333333 0.666667 0.936677 S\n0.666667 0.333333 0.803269 S\n0.666667 0.333333 0.303051 S\n0.333333 0.666667 0.428168 S\n0.333333 0.666667 0.696949 S\n",
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{
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"structure_string": "K4 Cu4 C8 N8\n1.0\n7.750347 0.000000 0.000000\n0.000000 7.434268 0.000000\n0.000000 1.315291 7.559881\nK Cu C N\n4 4 8 8\ndirect\n0.423767 0.818652 0.310315 K\n0.923767 0.681348 0.689685 K\n0.576233 0.181348 0.689685 K\n0.076233 0.318652 0.310315 K\n0.881053 0.916597 0.100833 Cu\n0.381053 0.583403 0.899167 Cu\n0.118947 0.083403 0.899167 Cu\n0.618947 0.416597 0.100833 Cu\n0.084242 0.787978 0.049333 C\n0.584242 0.712022 0.950667 C\n0.415758 0.287978 0.049333 C\n0.696124 0.460411 0.325240 C\n0.196124 0.039589 0.674760 C\n0.303876 0.539589 0.674760 C\n0.803876 0.960411 0.325240 C\n0.915758 0.212022 0.950667 C\n0.249571 0.520262 0.535564 N\n0.250429 0.020262 0.535564 N\n0.750429 0.479738 0.464436 N\n0.186717 0.673467 0.033291 N\n0.313283 0.173467 0.033291 N\n0.813283 0.326533 0.966709 N\n0.749571 0.979738 0.464436 N\n0.686717 0.826533 0.966709 N\n",
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{
"id": "mp-776598",
"created_at": "2022-09-04T14:47:24.714969Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.301209 0.000000 0.000000\n-0.127069 8.163004 0.000000\n-2.823127 -4.075375 7.173875\nLi Mn B O\n4 6 6 18\ndirect\n0.587620 0.020013 0.719591 Li\n0.878978 0.279832 0.301511 Li\n0.740290 0.691669 0.982363 Li\n0.254152 0.692603 0.978965 Li\n0.858413 0.694125 0.654844 Mn\n0.326432 0.618234 0.597227 Mn\n0.490671 0.366665 0.017906 Mn\n0.994775 0.335382 0.003004 Mn\n0.677445 0.997982 0.376805 Mn\n0.168927 0.003207 0.354811 Mn\n0.587840 0.343493 0.679508 B\n0.079587 0.343612 0.663909 B\n0.990812 0.991143 0.000692 B\n0.503494 0.982456 0.994852 B\n0.926010 0.661584 0.330938 B\n0.415158 0.675215 0.330292 B\n0.909211 0.042401 0.864036 O\n0.457739 0.084971 0.904827 O\n0.516288 0.148139 0.559909 O\n0.980139 0.155633 0.534458 O\n0.687173 0.410185 0.868426 O\n0.177723 0.407924 0.850527 O\n0.070513 0.121655 0.186519 O\n0.604498 0.078536 0.188977 O\n0.072334 0.463957 0.589231 O\n0.563893 0.469059 0.611734 O\n0.983664 0.798434 0.940495 O\n0.459073 0.786255 0.895125 O\n0.831888 0.472379 0.225343 O\n0.318303 0.490949 0.214264 O\n0.077887 0.739407 0.517412 O\n0.525859 0.747059 0.523300 O\n0.871804 0.785464 0.262463 O\n0.403243 0.800368 0.259405 O\n",
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{
"id": "mp-1208902",
"created_at": "2022-09-04T14:47:24.686883Z",
"structure_string": "Sm4 Zn2 Pt2 O12\n1.0\n5.825359 0.000000 0.000000\n0.000000 5.460934 0.000000\n0.000000 5.429429 7.824247\nSm Zn Pt O\n4 2 2 12\ndirect\n0.427454 0.228842 0.749036 Sm\n0.572546 0.771158 0.250964 Sm\n0.927454 0.771158 0.750964 Sm\n0.072546 0.228842 0.249036 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.041033 0.362358 0.752969 O\n0.958967 0.637642 0.247031 O\n0.541033 0.637642 0.747031 O\n0.458967 0.362358 0.252969 O\n0.702107 0.874857 0.939504 O\n0.297893 0.125143 0.060496 O\n0.202107 0.125143 0.560496 O\n0.797893 0.874857 0.439504 O\n0.192971 0.749753 0.944158 O\n0.807029 0.250247 0.055842 O\n0.692971 0.250247 0.555842 O\n0.307029 0.749753 0.444158 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sm",
"Zn",
"Pt",
"O"
],
"chemical_system": "O-Pt-Sm-Zn",
"density": 8.769012415854135,
"density_atomic": 0.08035220907173672,
"volume": 248.9041711615474,
"volume_molar": 7.494679772429856,
"formula_full": "Sm4 Zn2 Pt2 O12",
"formula_reduced": "Sm2ZnPtO6",
"formula_anonymous": "ABC2D6",
"energy": -145.02172759,
"energy_per_atom": -7.2510863795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.77772759,
"band_gap": 1.7044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006866,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.381000Z",
"spacegroup": 14
},
{
"id": "mp-849792",
"created_at": "2022-09-04T14:47:24.694641Z",
"structure_string": "Mn11 Fe1 P12 O48\n1.0\n18.103403 0.000000 0.000000\n0.000000 4.929780 0.000000\n0.000000 0.019292 9.829600\nMn Fe P O\n11 1 12 48\ndirect\n0.000000 0.930132 0.284511 Mn\n0.666335 0.930136 0.284426 Mn\n0.333665 0.930136 0.284426 Mn\n0.667201 0.567697 0.783120 Mn\n0.332799 0.567697 0.783120 Mn\n0.000000 0.569941 0.784204 Mn\n0.166770 0.430435 0.215553 Mn\n0.833230 0.430435 0.215553 Mn\n0.500000 0.431443 0.215890 Mn\n0.167004 0.071035 0.714843 Mn\n0.832996 0.071035 0.714843 Mn\n0.500000 0.041737 0.724536 Fe\n0.166777 0.915044 0.400627 P\n0.833223 0.915044 0.400627 P\n0.500000 0.913371 0.400025 P\n0.166737 0.584831 0.900599 P\n0.833263 0.584831 0.900599 P\n0.500000 0.587060 0.903913 P\n0.000000 0.415470 0.099395 P\n0.666584 0.416114 0.099270 P\n0.333416 0.416114 0.099270 P\n0.000000 0.085332 0.598961 P\n0.665286 0.084999 0.599356 P\n0.334714 0.084999 0.599356 P\n0.166820 0.853672 0.554980 O\n0.833180 0.853672 0.554980 O\n0.500000 0.850768 0.552991 O\n0.233446 0.772532 0.329352 O\n0.099995 0.772312 0.329367 O\n0.900005 0.772312 0.329367 O\n0.766554 0.772532 0.329352 O\n0.566758 0.771823 0.327480 O\n0.433242 0.771823 0.327480 O\n0.000000 0.774413 0.618522 O\n0.666297 0.773205 0.618288 O\n0.333703 0.773205 0.618288 O\n0.000000 0.726219 0.118853 O\n0.333102 0.726633 0.118580 O\n0.666898 0.726633 0.118580 O\n0.233626 0.727914 0.828952 O\n0.100115 0.727881 0.828650 O\n0.766374 0.727914 0.828952 O\n0.565814 0.735598 0.829662 O\n0.899885 0.727881 0.828650 O\n0.434186 0.735598 0.829662 O\n0.166638 0.646190 0.054357 O\n0.833362 0.646190 0.054357 O\n0.500000 0.655622 0.056506 O\n0.000000 0.354303 0.945201 O\n0.665954 0.355175 0.944974 O\n0.334046 0.355175 0.944974 O\n0.066737 0.272436 0.170841 O\n0.933263 0.272436 0.170841 O\n0.733323 0.272625 0.170524 O\n0.400164 0.273122 0.170294 O\n0.266677 0.272625 0.170524 O\n0.599836 0.273122 0.170294 O\n0.166919 0.274204 0.880759 O\n0.833081 0.274204 0.880759 O\n0.500000 0.280622 0.882566 O\n0.166731 0.225945 0.381289 O\n0.500000 0.224025 0.380128 O\n0.833269 0.225945 0.381289 O\n0.066747 0.227918 0.670546 O\n0.933253 0.227918 0.670546 O\n0.732247 0.226763 0.671639 O\n0.267753 0.226763 0.671639 O\n0.401873 0.223621 0.670649 O\n0.598127 0.223621 0.670649 O\n0.000000 0.146898 0.444982 O\n0.666080 0.146463 0.445433 O\n0.333920 0.146463 0.445433 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mn-O-P",
"density": 3.40686189591886,
"density_atomic": 0.0820746223801328,
"volume": 877.2504571087557,
"volume_molar": 7.337396853448984,
"formula_full": "Mn11 Fe1 P12 O48",
"formula_reduced": "Mn11Fe(PO4)12",
"formula_anonymous": "AB11C12D48",
"energy": -586.4591063700001,
"energy_per_atom": -8.145265366250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.87910637,
"band_gap": 0.4387999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.9997551,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.076000Z",
"spacegroup": 6
}
]
}