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{
"id": "mp-1189972",
"created_at": "2022-09-04T14:39:25.695961Z",
"structure_string": "Tb2 Cl6 O12\n1.0\n5.473116 0.000000 0.000000\n0.000000 7.189691 0.000000\n-4.643368 0.000000 9.393739\nTb Cl O\n2 6 12\ndirect\n0.000000 0.310224 0.250000 Tb\n0.000000 0.689776 0.750000 Tb\n0.286138 0.784901 0.502412 Cl\n0.713862 0.215099 0.497588 Cl\n0.713862 0.784901 0.997588 Cl\n0.286138 0.215099 0.002412 Cl\n0.500000 0.521645 0.750000 Cl\n0.500000 0.478355 0.250000 Cl\n0.816026 0.163805 0.382200 O\n0.183974 0.836195 0.617800 O\n0.183974 0.163805 0.117800 O\n0.816026 0.836195 0.882200 O\n0.779065 0.586319 0.280706 O\n0.220935 0.413681 0.719294 O\n0.220935 0.586319 0.219294 O\n0.779065 0.413681 0.780706 O\n0.608414 0.202767 0.066246 O\n0.391586 0.797233 0.933754 O\n0.391586 0.202767 0.433754 O\n0.608414 0.797233 0.566246 O\n",
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"density": 3.245940443171968,
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"formula_full": "Tb2 Cl6 O12",
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{
"id": "mp-1200077",
"created_at": "2022-09-04T14:39:25.700707Z",
"structure_string": "Mn8 P16 O40\n1.0\n7.792612 0.000000 0.000000\n0.000000 11.654022 0.000000\n0.000000 7.681604 13.360222\nMn P O\n8 16 40\ndirect\n0.610405 0.346707 0.682808 Mn\n0.889595 0.346707 0.182808 Mn\n0.389595 0.653293 0.317192 Mn\n0.110405 0.653293 0.817192 Mn\n0.764174 0.179412 0.954692 Mn\n0.735826 0.179412 0.454692 Mn\n0.235826 0.820588 0.045308 Mn\n0.264174 0.820588 0.545308 Mn\n0.953274 0.468525 0.732711 P\n0.546726 0.468525 0.232711 P\n0.046726 0.531475 0.267289 P\n0.453274 0.531475 0.767289 P\n0.732535 0.642990 0.456253 P\n0.767465 0.642990 0.956253 P\n0.267465 0.357010 0.543747 P\n0.232535 0.357010 0.043747 P\n0.677704 0.864206 0.135613 P\n0.822296 0.864206 0.635613 P\n0.322296 0.135794 0.864387 P\n0.177704 0.135794 0.364387 P\n0.663570 0.080388 0.277286 P\n0.836430 0.080388 0.777286 P\n0.336430 0.919612 0.722714 P\n0.163570 0.919612 0.222714 P\n0.967117 0.513070 0.810168 O\n0.532883 0.513070 0.310168 O\n0.032883 0.486930 0.189832 O\n0.467117 0.486930 0.689832 O\n0.797100 0.375000 0.761305 O\n0.702900 0.375000 0.261305 O\n0.202900 0.625000 0.238695 O\n0.297100 0.625000 0.738695 O\n0.717750 0.505147 0.545074 O\n0.782250 0.505147 0.045074 O\n0.282250 0.494853 0.454926 O\n0.217750 0.494853 0.954926 O\n0.587879 0.691507 0.378646 O\n0.912121 0.691507 0.878646 O\n0.412121 0.308493 0.621354 O\n0.087879 0.308493 0.121354 O\n0.664851 0.011141 0.057103 O\n0.835149 0.011141 0.557103 O\n0.335149 0.988859 0.942897 O\n0.164851 0.988859 0.442897 O\n0.501047 0.801771 0.166915 O\n0.998953 0.801771 0.666915 O\n0.498953 0.198229 0.833085 O\n0.001047 0.198229 0.333085 O\n0.667641 0.080080 0.375231 O\n0.832359 0.080080 0.875231 O\n0.332359 0.919920 0.624769 O\n0.167641 0.919920 0.124769 O\n0.754262 0.197451 0.188659 O\n0.745738 0.197451 0.688659 O\n0.245738 0.802549 0.811341 O\n0.254262 0.802549 0.311341 O\n0.631378 0.283034 0.960106 O\n0.868622 0.283034 0.460106 O\n0.368622 0.716966 0.039894 O\n0.131378 0.716966 0.539894 O\n0.967692 0.191895 0.973330 O\n0.532308 0.191895 0.473330 O\n0.032308 0.808105 0.026670 O\n0.467692 0.808105 0.526670 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Mn-O-P",
"density": 2.1556278745787036,
"density_atomic": 0.05274817189683747,
"volume": 1213.3121907081131,
"volume_molar": 11.416776247294097,
"formula_full": "Mn8 P16 O40",
"formula_reduced": "MnP2O5",
"formula_anonymous": "AB2C5",
"energy": -465.8014758,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.709000Z",
"spacegroup": 14
},
{
"id": "mp-1245544",
"created_at": "2022-09-04T14:39:25.710107Z",
"structure_string": "Na2 Mn2 N2\n1.0\n2.262123 0.000000 2.118526\n0.824989 0.000000 -3.008501\n0.000000 9.790406 0.000000\nNa Mn N\n2 2 2\ndirect\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.131310 0.378907 0.250000 Mn\n0.868690 0.621093 0.750000 Mn\n0.206068 0.280768 0.750000 N\n0.793932 0.719232 0.250000 N\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Mn-N-Na",
"density": 3.6460299184098677,
"density_atomic": 0.0716496048194166,
"volume": 83.74086661220548,
"volume_molar": 8.404988101718097,
"formula_full": "Na2 Mn2 N2",
"formula_reduced": "NaMnN",
"formula_anonymous": "ABC",
"energy": -38.19995505,
"energy_per_atom": -6.366659175,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.818000Z",
"spacegroup": 63
},
{
"id": "mp-1212752",
"created_at": "2022-09-04T14:39:25.729851Z",
"structure_string": "Eu2 Lu2 Cu2 S6\n1.0\n1.931429 -6.377935 0.000000\n1.931429 6.377935 0.000000\n0.000000 0.000000 9.992689\nEu Lu Cu S\n2 2 2 6\ndirect\n0.252621 0.747379 0.250000 Eu\n0.747379 0.252621 0.750000 Eu\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.531879 0.468121 0.250000 Cu\n0.468121 0.531879 0.750000 Cu\n0.639150 0.360850 0.064109 S\n0.360850 0.639150 0.935891 S\n0.360850 0.639150 0.564109 S\n0.639150 0.360850 0.435891 S\n0.924481 0.075519 0.250000 S\n0.075519 0.924481 0.750000 S\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Cu-Eu-Lu-S",
"density": 6.565143902273583,
"density_atomic": 0.04874275163084386,
"volume": 246.19045085683132,
"volume_molar": 12.354946240230841,
"formula_full": "Eu2 Lu2 Cu2 S6",
"formula_reduced": "EuLuCuS3",
"formula_anonymous": "ABCD3",
"energy": -85.62971298,
"energy_per_atom": -7.135809415,
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"updated_at": "2021-11-28T01:34:28.985000Z",
"spacegroup": 63
},
{
"id": "mp-1178337",
"created_at": "2022-09-04T14:39:25.735562Z",
"structure_string": "Fe6 O2 F10\n1.0\n3.181820 0.000000 0.000000\n0.000000 6.824750 0.000000\n0.000000 3.402697 10.240204\nFe O F\n6 2 10\ndirect\n0.000000 0.014969 0.995522 Fe\n0.500000 0.473076 0.002922 Fe\n0.000000 0.324743 0.352774 Fe\n0.500000 0.170430 0.658336 Fe\n0.500000 0.834450 0.331614 Fe\n0.000000 0.666088 0.669156 Fe\n0.000000 0.313419 0.002915 O\n0.500000 0.271132 0.457262 O\n0.000000 0.045192 0.326266 F\n0.000000 0.690662 0.002549 F\n0.500000 0.405394 0.204157 F\n0.500000 0.924116 0.134239 F\n0.000000 0.628837 0.329584 F\n0.000000 0.371707 0.669093 F\n0.500000 0.063550 0.860203 F\n0.500000 0.735347 0.529453 F\n0.500000 0.605115 0.807842 F\n0.000000 0.961773 0.666111 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.159819829893966,
"density_atomic": 0.08094714615674385,
"volume": 222.36732058651322,
"volume_molar": 7.439596138866824,
"formula_full": "Fe6 O2 F10",
"formula_reduced": "Fe3OF5",
"formula_anonymous": "AB3C5",
"energy": -122.77669855,
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"updated_at": "2021-11-28T01:34:28.568000Z",
"spacegroup": 6
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{
"id": "mp-1176036",
"created_at": "2022-09-04T14:39:25.818386Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.878255 0.000000 0.000000\n1.471119 6.431451 0.000000\n1.149062 0.254437 7.638959\nLi Mn Co O\n9 2 5 16\ndirect\n0.931562 0.886500 0.373181 Li\n0.690470 0.378171 0.870104 Li\n0.573492 0.130854 0.614197 Li\n0.321408 0.605817 0.132169 Li\n0.182253 0.374355 0.877048 Li\n0.811055 0.619016 0.129682 Li\n0.433096 0.877791 0.381189 Li\n0.063788 0.131230 0.622786 Li\n0.626853 0.252377 0.249455 Li\n0.992983 0.002679 0.004600 Mn\n0.497554 0.001677 0.004010 Mn\n0.751353 0.495482 0.490434 Co\n0.258835 0.491377 0.496486 Co\n0.371279 0.746303 0.750260 Co\n0.123541 0.245971 0.251038 Co\n0.871415 0.752174 0.743611 Co\n0.191272 0.954266 0.189686 O\n0.964591 0.454227 0.677078 O\n0.870429 0.202247 0.421297 O\n0.581322 0.700477 0.929888 O\n0.471104 0.442615 0.679425 O\n0.080091 0.710267 0.930991 O\n0.729875 0.942206 0.164458 O\n0.326441 0.202330 0.425688 O\n0.659598 0.814028 0.574774 O\n0.382707 0.290009 0.078457 O\n0.268931 0.048412 0.835591 O\n0.044822 0.535296 0.312162 O\n0.924690 0.289247 0.070603 O\n0.538443 0.566223 0.326800 O\n0.166265 0.796046 0.572823 O\n0.798475 0.060330 0.820027 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.157159700327635,
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"volume": 288.7962610016913,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -208.32714313,
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"spacegroup": 1
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{
"id": "mp-1186122",
"created_at": "2022-09-04T14:39:25.835143Z",
"structure_string": "Na1 Cd2 Rh1\n1.0\n0.000000 3.369368 3.369368\n3.369368 0.000000 3.369368\n3.369368 3.369368 0.000000\nNa Cd Rh\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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"volume": 76.50244871104842,
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"formula_full": "Na1 Cd2 Rh1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:28.898000Z",
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{
"id": "mp-1232254",
"created_at": "2022-09-04T14:39:25.868812Z",
"structure_string": "Lu8 Mg4 Se16\n1.0\n3.918118 0.000000 0.000000\n0.000000 12.998694 0.000000\n0.000000 0.000000 13.607240\nLu Mg Se\n8 4 16\ndirect\n0.250000 0.110252 0.081468 Lu\n0.750000 0.889748 0.918532 Lu\n0.750000 0.389748 0.581468 Lu\n0.250000 0.610252 0.418532 Lu\n0.250000 0.145444 0.702890 Lu\n0.750000 0.854556 0.297110 Lu\n0.750000 0.354556 0.202890 Lu\n0.250000 0.645444 0.797110 Lu\n0.750000 0.125628 0.424216 Mg\n0.250000 0.874372 0.575784 Mg\n0.250000 0.374372 0.924216 Mg\n0.750000 0.625628 0.075784 Mg\n0.750000 0.023080 0.610464 Se\n0.250000 0.976920 0.389536 Se\n0.250000 0.476920 0.110464 Se\n0.750000 0.523080 0.889536 Se\n0.250000 0.034974 0.881226 Se\n0.750000 0.965026 0.118774 Se\n0.750000 0.465026 0.381226 Se\n0.250000 0.534974 0.618774 Se\n0.250000 0.215173 0.262591 Se\n0.750000 0.784827 0.737409 Se\n0.750000 0.284827 0.762591 Se\n0.250000 0.715173 0.237409 Se\n0.750000 0.249986 0.020443 Se\n0.250000 0.750014 0.979557 Se\n0.250000 0.250014 0.520443 Se\n0.750000 0.749986 0.479557 Se\n",
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"volume": 693.0224065739616,
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"formula_full": "Lu8 Mg4 Se16",
"formula_reduced": "Lu2MgSe4",
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"energy": -150.80954802,
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{
"id": "mp-1184376",
"created_at": "2022-09-04T14:39:25.878082Z",
"structure_string": "Eu1 Er1 Tl2\n1.0\n0.000000 3.878377 3.878377\n3.878377 0.000000 3.878377\n3.878377 3.878377 0.000000\nEu Er Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
"id": "mp-1192293",
"created_at": "2022-09-04T14:39:25.712232Z",
"structure_string": "Pt4 Br12 N8\n1.0\n8.716803 0.000000 0.000000\n0.000000 8.837294 0.000000\n0.000000 0.000000 13.580228\nPt Br N\n4 12 8\ndirect\n0.500000 0.500000 0.375373 Pt\n0.000000 0.000000 0.624627 Pt\n0.500000 0.500000 0.875688 Pt\n0.000000 0.000000 0.124312 Pt\n0.783100 0.500000 0.875154 Br\n0.283100 0.000000 0.124846 Br\n0.716900 0.000000 0.124846 Br\n0.216900 0.500000 0.875154 Br\n0.786001 0.500000 0.375223 Br\n0.286001 0.000000 0.624777 Br\n0.713999 0.000000 0.624777 Br\n0.213999 0.500000 0.375223 Br\n0.500000 0.500000 0.693905 Br\n0.000000 0.000000 0.306095 Br\n0.500000 0.500000 0.057281 Br\n0.000000 0.000000 0.942719 Br\n0.500000 0.270227 0.873494 N\n0.500000 0.729773 0.873494 N\n0.000000 0.770227 0.126506 N\n0.000000 0.229773 0.126506 N\n0.500000 0.297383 0.374743 N\n0.500000 0.702617 0.374743 N\n0.000000 0.797383 0.625257 N\n0.000000 0.202617 0.625257 N\n",
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"volume": 1046.1250360704878,
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"formula_full": "Pt4 Br12 N8",
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"updated_at": "2021-11-28T01:34:33.251000Z",
"spacegroup": 59
},
{
"id": "mp-1023132",
"created_at": "2022-09-04T14:39:25.714565Z",
"structure_string": "K4 Cu2 Cl4 F4\n1.0\n3.169101 -7.468748 0.000000\n3.169101 7.468748 0.000000\n0.000000 0.000000 6.337342\nK Cu Cl F\n4 2 4 4\ndirect\n0.123404 0.876596 0.500000 K\n0.623404 0.376596 0.000000 K\n0.876596 0.123404 0.500000 K\n0.376596 0.623404 0.000000 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.156157 0.843843 0.000000 Cl\n0.843843 0.156157 0.000000 Cl\n0.656157 0.343843 0.500000 Cl\n0.343843 0.656157 0.500000 Cl\n0.214165 0.214165 0.214197 F\n0.785835 0.785835 0.785803 F\n0.714165 0.714165 0.285803 F\n0.285835 0.285835 0.714197 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cl",
"F"
],
"chemical_system": "Cl-Cu-F-K",
"density": 2.7747113809263837,
"density_atomic": 0.04666669110382318,
"volume": 299.9998429040761,
"volume_molar": 12.904580585330239,
"formula_full": "K4 Cu2 Cl4 F4",
"formula_reduced": "K2Cu(ClF)2",
"formula_anonymous": "AB2C2D2",
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"updated_at": "2021-11-28T01:34:36.874000Z",
"spacegroup": 64
},
{
"id": "mp-3564",
"created_at": "2022-09-04T14:39:23.215299Z",
"structure_string": "Ba6 Sc12 O24\n1.0\n2.938670 4.963328 0.000000\n-2.938670 4.963328 0.000000\n0.000000 0.013130 20.740125\nBa Sc O\n6 12 24\ndirect\n0.942266 0.726576 0.137617 Ba\n0.273424 0.057734 0.362383 Ba\n0.057734 0.273424 0.862383 Ba\n0.726576 0.942266 0.637617 Ba\n0.607382 0.392618 0.250000 Ba\n0.392618 0.607382 0.750000 Ba\n0.958176 0.715845 0.447304 Sc\n0.284155 0.041824 0.052696 Sc\n0.041824 0.284155 0.552696 Sc\n0.715845 0.958176 0.947304 Sc\n0.616597 0.386965 0.070596 Sc\n0.613035 0.383403 0.429404 Sc\n0.383403 0.613035 0.929404 Sc\n0.386965 0.616597 0.570596 Sc\n0.939720 0.723311 0.304696 Sc\n0.276689 0.060280 0.195304 Sc\n0.060280 0.276689 0.695304 Sc\n0.723311 0.939720 0.804696 Sc\n0.817411 0.522222 0.375371 O\n0.477778 0.182589 0.124629 O\n0.182589 0.477778 0.624629 O\n0.522222 0.817411 0.875371 O\n0.073151 0.926849 0.250000 O\n0.926849 0.073151 0.750000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.130298 0.396888 0.248537 O\n0.603112 0.869702 0.251463 O\n0.869702 0.603112 0.751463 O\n0.396888 0.130298 0.748537 O\n0.270438 0.594261 0.376396 O\n0.405739 0.729562 0.123604 O\n0.729562 0.405739 0.623604 O\n0.594261 0.270438 0.876396 O\n0.292638 0.402544 0.496653 O\n0.597456 0.707362 0.003347 O\n0.250142 0.964117 0.618939 O\n0.035883 0.749858 0.881061 O\n0.749858 0.035883 0.381061 O\n0.964117 0.250142 0.118939 O\n0.402544 0.292638 0.996653 O\n0.707362 0.597456 0.503347 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Ba-O-Sc",
"density": 4.796018798826116,
"density_atomic": 0.06941992328845059,
"volume": 605.0136331249382,
"volume_molar": 8.674945858088993,
"formula_full": "Ba6 Sc12 O24",
"formula_reduced": "BaSc2O4",
"formula_anonymous": "AB2C4",
"energy": -361.2198011500001,
"energy_per_atom": -8.600471455952382,
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"energy_uncorrected": -344.73180115,
"band_gap": 3.6729,
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"total_magnetization": 0.0001625,
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"updated_at": "2021-11-28T01:34:23.394000Z",
"spacegroup": 15
}
]
}