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{
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"results": [
{
"id": "mp-1041777",
"created_at": "2022-09-04T14:41:03.658171Z",
"structure_string": "Cr12 Cu6 O42\n1.0\n9.213649 0.000000 0.000000\n0.000000 11.194573 -0.574230\n0.000000 -0.231443 10.152446\nCr Cu O\n12 6 42\ndirect\n0.207908 0.153910 0.291230 Cr\n0.757733 0.173982 0.378244 Cr\n0.242267 0.173982 0.878244 Cr\n0.792092 0.153910 0.791230 Cr\n0.291457 0.465118 0.958767 Cr\n0.757733 0.826018 0.121756 Cr\n0.708543 0.465118 0.458767 Cr\n0.242267 0.826018 0.621756 Cr\n0.291457 0.534882 0.541233 Cr\n0.708543 0.534882 0.041233 Cr\n0.792092 0.846090 0.708770 Cr\n0.207908 0.846090 0.208770 Cr\n0.937888 0.809871 0.411970 Cu\n0.062112 0.190129 0.588030 Cu\n0.438390 0.500000 0.250000 Cu\n0.937888 0.190129 0.088030 Cu\n0.561610 0.500000 0.750000 Cu\n0.062112 0.809871 0.911970 Cu\n0.790654 0.184189 0.955224 O\n0.788689 0.829908 0.284190 O\n0.826194 0.000000 0.750000 O\n0.865033 0.505306 0.098465 O\n0.351824 0.930809 0.592404 O\n0.923772 0.230681 0.722011 O\n0.327814 0.310932 0.933956 O\n0.134967 0.505306 0.598465 O\n0.710959 0.494674 0.878794 O\n0.351824 0.069191 0.907596 O\n0.710959 0.505326 0.621206 O\n0.418968 0.539611 0.880527 O\n0.911362 0.841689 0.038290 O\n0.076228 0.230681 0.222011 O\n0.672186 0.689068 0.066044 O\n0.327814 0.689068 0.566044 O\n0.923772 0.769319 0.777989 O\n0.648176 0.069191 0.407596 O\n0.209346 0.184189 0.455224 O\n0.581032 0.460389 0.119473 O\n0.361643 0.808366 0.265221 O\n0.289041 0.505326 0.121206 O\n0.088638 0.841689 0.538290 O\n0.289041 0.494674 0.378794 O\n0.865033 0.494694 0.401535 O\n0.581032 0.539611 0.380527 O\n0.134967 0.494694 0.901535 O\n0.638357 0.808366 0.765221 O\n0.638357 0.191634 0.734779 O\n0.088638 0.158311 0.961710 O\n0.076228 0.769319 0.277989 O\n0.790654 0.815811 0.544776 O\n0.173806 0.000000 0.250000 O\n0.211311 0.829908 0.784190 O\n0.648176 0.930809 0.092404 O\n0.911362 0.158311 0.461710 O\n0.209346 0.815811 0.044776 O\n0.788689 0.170092 0.215810 O\n0.418968 0.460389 0.619473 O\n0.672186 0.310932 0.433956 O\n0.211311 0.170092 0.715810 O\n0.361643 0.191634 0.234779 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-O",
"density": 2.6627675169287577,
"density_atomic": 0.05736533231607679,
"volume": 1045.9278727682859,
"volume_molar": 10.49787479102998,
"formula_full": "Cr12 Cu6 O42",
"formula_reduced": "Cr2CuO7",
"formula_anonymous": "AB2C7",
"energy": -432.57684071,
"energy_per_atom": -7.209614011833334,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -379.73484071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9989277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.312000Z",
"spacegroup": 13
},
{
"id": "mp-1041775",
"created_at": "2022-09-04T14:42:21.499243Z",
"structure_string": "Y2 Mn6 F30\n1.0\n11.604689 0.000000 0.000000\n0.000000 6.084163 0.000000\n0.000000 2.314573 8.870674\nY Mn F\n2 6 30\ndirect\n0.750000 0.472815 0.744161 Y\n0.250000 0.527185 0.255839 Y\n0.500000 0.000000 0.500000 Mn\n0.498525 0.013709 0.165603 Mn\n0.501475 0.986291 0.834397 Mn\n0.000000 0.000000 0.500000 Mn\n0.001475 0.013709 0.165603 Mn\n0.998525 0.986291 0.834397 Mn\n0.750000 0.654056 0.525985 F\n0.750000 0.644333 0.229422 F\n0.750000 0.662490 0.897701 F\n0.250000 0.345944 0.474015 F\n0.250000 0.337510 0.102299 F\n0.250000 0.355667 0.770578 F\n0.416667 0.107036 0.646278 F\n0.411283 0.133278 0.322604 F\n0.415423 0.116299 0.976165 F\n0.583333 0.892964 0.353722 F\n0.584577 0.883701 0.023835 F\n0.588717 0.866722 0.677396 F\n0.087088 0.750785 0.533337 F\n0.100696 0.755698 0.211628 F\n0.083958 0.741044 0.878533 F\n0.912912 0.249215 0.466663 F\n0.916042 0.258956 0.121467 F\n0.899304 0.244302 0.788372 F\n0.587088 0.249215 0.466663 F\n0.583958 0.258956 0.121467 F\n0.600696 0.244302 0.788372 F\n0.412912 0.750785 0.533337 F\n0.399304 0.755698 0.211628 F\n0.416042 0.741044 0.878533 F\n0.083333 0.107036 0.646278 F\n0.088717 0.133278 0.322604 F\n0.084577 0.116299 0.976165 F\n0.916667 0.892964 0.353722 F\n0.915423 0.883701 0.023835 F\n0.911283 0.866722 0.677396 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Mn",
"F"
],
"chemical_system": "F-Mn-Y",
"density": 2.8564847162749127,
"density_atomic": 0.06067260344511889,
"volume": 626.3123360838259,
"volume_molar": 9.925634335845334,
"formula_full": "Y2 Mn6 F30",
"formula_reduced": "YMn3F15",
"formula_anonymous": "AB3C15",
"energy": -224.48282268,
"energy_per_atom": -5.907442702105263,
"energy_above_hull": null,
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"energy_uncorrected": -200.61482268,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.750000Z",
"spacegroup": 11
},
{
"id": "mp-1041774",
"created_at": "2022-09-04T14:43:10.816432Z",
"structure_string": "Zn4 Sn8 O16\n1.0\n10.951491 0.000000 0.000000\n0.000000 3.206607 0.000000\n0.000000 0.262023 10.911581\nZn Sn O\n4 8 16\ndirect\n0.392385 0.522313 0.744820 Zn\n0.607615 0.522313 0.244820 Zn\n0.891738 0.465433 0.748189 Zn\n0.108262 0.465433 0.248189 Zn\n0.621527 0.125618 0.573717 Sn\n0.378473 0.125618 0.073717 Sn\n0.877868 0.874238 0.072895 Sn\n0.361013 0.220202 0.400100 Sn\n0.858945 0.772676 0.402601 Sn\n0.638987 0.220202 0.900100 Sn\n0.141055 0.772676 0.902601 Sn\n0.122132 0.874238 0.572895 Sn\n0.798952 0.807497 0.891599 O\n0.759437 0.404725 0.136052 O\n0.485787 0.644157 0.015530 O\n0.298385 0.221863 0.893874 O\n0.240563 0.404725 0.636052 O\n0.489104 0.041654 0.235569 O\n0.260687 0.587855 0.138059 O\n0.988275 0.941093 0.234470 O\n0.514213 0.644157 0.515530 O\n0.984255 0.368088 0.013177 O\n0.739313 0.587855 0.638059 O\n0.011725 0.941093 0.734470 O\n0.510896 0.041654 0.735569 O\n0.015745 0.368088 0.513177 O\n0.201048 0.807497 0.391599 O\n0.701615 0.221863 0.393874 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.358625413948346,
"density_atomic": 0.07307206213317219,
"volume": 383.183383397209,
"volume_molar": 8.241372398968,
"formula_full": "Zn4 Sn8 O16",
"formula_reduced": "Zn(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -161.8672509,
"energy_per_atom": -5.780973246428571,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -150.8752509,
"band_gap": 1.1372999999999998,
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"total_magnetization": 0.0013822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.202000Z",
"spacegroup": 7
},
{
"id": "mp-1041773",
"created_at": "2022-09-04T14:46:53.116384Z",
"structure_string": "Si16 Sn8 O48\n1.0\n5.141790 0.000000 0.000000\n0.000000 10.897666 0.000000\n0.000000 0.000000 19.137846\nSi Sn O\n16 8 48\ndirect\n0.621134 0.170476 0.276352 Si\n0.758952 0.328114 0.973704 Si\n0.741048 0.328114 0.473704 Si\n0.878866 0.670476 0.723648 Si\n0.121134 0.829524 0.223648 Si\n0.378866 0.329524 0.776352 Si\n0.258952 0.171886 0.973704 Si\n0.758952 0.828114 0.526296 Si\n0.741048 0.828114 0.026296 Si\n0.878866 0.170476 0.776352 Si\n0.378866 0.829524 0.723648 Si\n0.621134 0.670476 0.223648 Si\n0.241048 0.671886 0.026296 Si\n0.121134 0.329524 0.276352 Si\n0.241048 0.171886 0.473704 Si\n0.258952 0.671886 0.526296 Si\n0.436664 0.545453 0.374052 Sn\n0.563336 0.454547 0.625948 Sn\n0.936664 0.454547 0.125948 Sn\n0.063336 0.545453 0.874052 Sn\n0.436664 0.045453 0.125948 Sn\n0.563336 0.954547 0.874052 Sn\n0.936664 0.954547 0.374052 Sn\n0.063336 0.045453 0.625948 Sn\n0.822495 0.045314 0.820052 O\n0.314137 0.547122 0.570215 O\n0.177505 0.954686 0.179948 O\n0.759323 0.851171 0.441726 O\n0.259323 0.648829 0.441726 O\n0.967894 0.720352 0.546717 O\n0.864575 0.145164 0.691904 O\n0.135425 0.354836 0.191904 O\n0.759323 0.351171 0.058274 O\n0.864575 0.645164 0.808096 O\n0.322495 0.954686 0.679948 O\n0.740677 0.851171 0.941726 O\n0.685863 0.452878 0.429785 O\n0.364575 0.354836 0.691904 O\n0.677505 0.545314 0.179948 O\n0.314137 0.047122 0.929785 O\n0.322495 0.454686 0.820052 O\n0.169143 0.221600 0.795887 O\n0.330857 0.221600 0.295887 O\n0.532106 0.220352 0.453283 O\n0.740677 0.351171 0.558274 O\n0.635425 0.145164 0.191904 O\n0.814137 0.952878 0.570215 O\n0.169143 0.721600 0.704113 O\n0.240677 0.648829 0.941726 O\n0.635425 0.645164 0.308096 O\n0.685863 0.952878 0.070215 O\n0.259323 0.148829 0.058274 O\n0.185863 0.047122 0.429785 O\n0.669143 0.278400 0.795887 O\n0.177505 0.454686 0.320052 O\n0.830857 0.278400 0.295887 O\n0.830857 0.778400 0.204113 O\n0.814137 0.452878 0.929785 O\n0.240677 0.148829 0.558274 O\n0.185863 0.547122 0.070215 O\n0.330857 0.721600 0.204113 O\n0.032106 0.279648 0.453283 O\n0.467894 0.279648 0.953283 O\n0.669143 0.778400 0.704113 O\n0.467894 0.779648 0.546717 O\n0.532106 0.720352 0.046717 O\n0.032106 0.779648 0.046717 O\n0.364575 0.854836 0.808096 O\n0.677505 0.045314 0.320052 O\n0.967894 0.220352 0.953283 O\n0.135425 0.854836 0.308096 O\n0.822495 0.545314 0.679948 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Si",
"Sn",
"O"
],
"chemical_system": "O-Si-Sn",
"density": 3.355606080378901,
"density_atomic": 0.06714158856487601,
"volume": 1072.3606864086858,
"volume_molar": 8.969315276449063,
"formula_full": "Si16 Sn8 O48",
"formula_reduced": "Si2SnO6",
"formula_anonymous": "AB2C6",
"energy": -553.72464451,
"energy_per_atom": -7.690620062638889,
"energy_above_hull": null,
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"energy_uncorrected": -520.74864451,
"band_gap": 3.2095,
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"total_magnetization": 1.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.365000Z",
"spacegroup": 61
},
{
"id": "mp-1041772",
"created_at": "2022-09-04T14:47:16.590639Z",
"structure_string": "Mg6 V12 Cu6 O42\n1.0\n8.378941 0.000000 0.000000\n0.000000 10.198365 0.000000\n0.000000 0.515710 10.223700\nMg V Cu O\n6 12 6 42\ndirect\n0.433581 0.846604 0.577145 Mg\n0.933438 0.500000 0.750000 Mg\n0.433581 0.153396 0.922855 Mg\n0.066562 0.500000 0.250000 Mg\n0.566419 0.153396 0.422855 Mg\n0.566419 0.846604 0.077145 Mg\n0.214285 0.833287 0.285575 V\n0.738450 0.836863 0.381690 V\n0.261550 0.836863 0.881690 V\n0.785715 0.833287 0.785575 V\n0.285238 0.523385 0.957464 V\n0.738450 0.163137 0.118310 V\n0.714762 0.523385 0.457464 V\n0.261550 0.163137 0.618310 V\n0.285238 0.476615 0.542536 V\n0.714762 0.476615 0.042536 V\n0.785715 0.166713 0.714425 V\n0.214285 0.166713 0.214425 V\n0.927487 0.198334 0.410922 Cu\n0.072513 0.801666 0.589078 Cu\n0.434294 0.500000 0.250000 Cu\n0.927487 0.801666 0.089078 Cu\n0.565706 0.500000 0.750000 Cu\n0.072513 0.198334 0.910922 Cu\n0.755310 0.807676 0.956350 O\n0.757639 0.170046 0.289436 O\n0.852215 0.000000 0.750000 O\n0.894403 0.487167 0.112670 O\n0.395616 0.047141 0.574227 O\n0.925749 0.725756 0.721277 O\n0.361487 0.690125 0.940646 O\n0.105597 0.487167 0.612670 O\n0.739404 0.516361 0.873978 O\n0.395616 0.952859 0.925773 O\n0.739404 0.483639 0.626022 O\n0.419935 0.423936 0.880427 O\n0.915669 0.149698 0.038545 O\n0.074251 0.725756 0.221277 O\n0.638513 0.309875 0.059354 O\n0.361487 0.309875 0.559354 O\n0.925749 0.274244 0.778723 O\n0.604384 0.952859 0.425773 O\n0.244690 0.807676 0.456350 O\n0.580065 0.576064 0.119573 O\n0.391014 0.184849 0.289386 O\n0.260596 0.483639 0.126022 O\n0.084331 0.149698 0.538545 O\n0.260596 0.516361 0.373978 O\n0.894403 0.512833 0.387330 O\n0.580065 0.423936 0.380427 O\n0.105597 0.512833 0.887330 O\n0.608986 0.184849 0.789386 O\n0.608986 0.815151 0.710614 O\n0.084331 0.850302 0.961455 O\n0.074251 0.274244 0.278723 O\n0.755310 0.192324 0.543650 O\n0.147785 0.000000 0.250000 O\n0.242361 0.170046 0.789436 O\n0.604384 0.047141 0.074227 O\n0.915669 0.850302 0.461455 O\n0.244690 0.192324 0.043650 O\n0.757639 0.829954 0.210564 O\n0.419935 0.576064 0.619573 O\n0.638513 0.690125 0.440646 O\n0.242361 0.829954 0.710564 O\n0.391014 0.815151 0.210614 O\n",
"nsites": 66,
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"elements": [
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"V",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-V",
"density": 3.441048325347214,
"density_atomic": 0.0755468141456392,
"volume": 873.6304865585087,
"volume_molar": 7.971402670125192,
"formula_full": "Mg6 V12 Cu6 O42",
"formula_reduced": "MgV2CuO7",
"formula_anonymous": "ABC2D7",
"energy": -498.17277838,
"energy_per_atom": -7.54807239969697,
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"updated_at": "2021-11-28T01:38:03.340000Z",
"spacegroup": 13
},
{
"id": "mp-1041771",
"created_at": "2022-09-04T14:41:10.040663Z",
"structure_string": "Al1 Te1 W2 O8\n1.0\n4.340844 -0.358743 -2.229363\n-2.545292 6.289164 -4.684308\n0.826547 -1.820331 8.502599\nAl Te W O\n1 1 2 8\ndirect\n0.624654 0.723183 0.099642 Al\n0.124750 0.223270 0.099773 Te\n0.886588 0.360915 0.600967 W\n0.362735 0.085454 0.598350 W\n0.291097 0.685126 0.867143 O\n0.616494 0.360447 0.399459 O\n0.265433 0.365850 0.855092 O\n0.537751 0.975433 0.380655 O\n0.632837 0.086029 0.799949 O\n0.958226 0.761269 0.332175 O\n0.983863 0.080544 0.344213 O\n0.711571 0.470978 0.818679 O\n",
"nsites": 12,
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"elements": [
"Al",
"Te",
"W",
"O"
],
"chemical_system": "Al-O-Te-W",
"density": 5.683219946196227,
"density_atomic": 0.06315994615581666,
"volume": 189.99382884836214,
"volume_molar": 9.53474650713488,
"formula_full": "Al1 Te1 W2 O8",
"formula_reduced": "AlTe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -97.25126579,
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"updated_at": "2021-11-28T01:35:16.708000Z",
"spacegroup": 2
},
{
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