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{
"id": "mp-1100746",
"created_at": "2022-09-04T14:42:21.904705Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.443826 4.905260 0.000000\n-1.443826 4.905260 0.000000\n0.000000 3.085461 20.506228\nLi Mn Co O\n9 2 5 16\ndirect\n0.246926 0.246926 0.818636 Li\n0.735670 0.735670 0.945227 Li\n0.264330 0.264330 0.054773 Li\n0.753074 0.753074 0.181364 Li\n0.248921 0.248921 0.312587 Li\n0.749881 0.749881 0.441076 Li\n0.250119 0.250119 0.558924 Li\n0.751079 0.751079 0.687413 Li\n0.000000 0.000000 0.000000 Li\n0.999091 0.999091 0.751167 Mn\n0.000909 0.000909 0.248833 Mn\n0.488286 0.488286 0.886900 Co\n0.511714 0.511714 0.113100 Co\n0.500189 0.500189 0.375583 Co\n0.000000 0.000000 0.500000 Co\n0.499811 0.499811 0.624417 Co\n0.386200 0.386200 0.723142 O\n0.894286 0.894286 0.836426 O\n0.375432 0.375432 0.962371 O\n0.886038 0.886038 0.097981 O\n0.387149 0.387149 0.225314 O\n0.893649 0.893649 0.340298 O\n0.382849 0.382849 0.470311 O\n0.886003 0.886003 0.595210 O\n0.113962 0.113962 0.902019 O\n0.624568 0.624568 0.037629 O\n0.105714 0.105714 0.163574 O\n0.613800 0.613800 0.276858 O\n0.113997 0.113997 0.404790 O\n0.617151 0.617151 0.529689 O\n0.106351 0.106351 0.659702 O\n0.612851 0.612851 0.774686 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:35:46.391000Z",
"spacegroup": 12
},
{
"id": "mp-1283001",
"created_at": "2022-09-04T14:42:23.703396Z",
"structure_string": "Li2 V4 O2 F14\n1.0\n3.482520 0.890593 4.396784\n6.910539 -5.285288 -3.844693\n3.487214 4.455187 -0.495011\nLi V O F\n2 4 2 14\ndirect\n0.230443 0.992254 0.230490 Li\n0.730381 0.492237 0.730509 Li\n0.243258 0.761140 0.756600 V\n0.256517 0.261327 0.742937 V\n0.743208 0.261272 0.256489 V\n0.756723 0.761096 0.243198 V\n0.579001 0.346911 0.579114 O\n0.079211 0.846792 0.079196 O\n0.407303 0.159860 0.407377 F\n0.907516 0.659699 0.907462 F\n0.911526 0.164108 0.911668 F\n0.411741 0.663919 0.411793 F\n0.083890 0.355330 0.083954 F\n0.584067 0.855169 0.584011 F\n0.902205 0.121331 0.368323 F\n0.402414 0.621250 0.868411 F\n0.368104 0.121418 0.902263 F\n0.868403 0.621179 0.402394 F\n0.085608 0.387434 0.617436 F\n0.585880 0.887142 0.117544 F\n0.617404 0.387360 0.085842 F\n0.117541 0.887218 0.585885 F\n",
"nsites": 22,
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"elements": [
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"density": 3.099164398550804,
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"formula_full": "Li2 V4 O2 F14",
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"spacegroup": 8
},
{
"id": "mp-1174250",
"created_at": "2022-09-04T14:42:23.470526Z",
"structure_string": "Li8 Co6 O14\n1.0\n10.169508 2.548601 0.000000\n-10.169508 2.548601 0.000000\n0.000000 1.748660 4.856895\nLi Co O\n8 6 14\ndirect\n0.856763 0.143237 0.500000 Li\n0.286311 0.713689 0.500000 Li\n0.713689 0.286311 0.500000 Li\n0.143237 0.856763 0.500000 Li\n0.568769 0.431231 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.431231 0.568769 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.929922 0.070078 0.000000 Co\n0.070078 0.929922 0.000000 Co\n0.360337 0.639663 0.000000 Co\n0.785184 0.214816 0.000000 Co\n0.214816 0.785184 0.000000 Co\n0.639663 0.360337 0.000000 Co\n0.616885 0.903080 0.229950 O\n0.049880 0.478325 0.226391 O\n0.478325 0.049880 0.226391 O\n0.903080 0.616885 0.229950 O\n0.321522 0.169388 0.225360 O\n0.776893 0.776893 0.233988 O\n0.169388 0.321522 0.225360 O\n0.096920 0.383115 0.770050 O\n0.521675 0.950120 0.773609 O\n0.950120 0.521675 0.773609 O\n0.383115 0.096920 0.770050 O\n0.830612 0.678478 0.774640 O\n0.223107 0.223107 0.766012 O\n0.678478 0.830612 0.774640 O\n",
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"density_atomic": 0.11121606616407126,
"volume": 251.76218657736968,
"volume_molar": 5.414811877193939,
"formula_full": "Li8 Co6 O14",
"formula_reduced": "Li4Co3O7",
"formula_anonymous": "A3B4C7",
"energy": -174.77932803,
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"updated_at": "2021-11-28T01:35:44.490000Z",
"spacegroup": 12
},
{
"id": "mp-1042475",
"created_at": "2022-09-04T14:42:23.510081Z",
"structure_string": "Ba1 Y1 Cr1 Cu1 O5\n1.0\n3.916126 0.000818 0.000004\n0.000816 3.916180 0.000047\n0.000010 0.000095 7.770181\nBa Y Cr Cu O\n1 1 1 1 5\ndirect\n0.999997 0.999996 0.985284 Ba\n0.999999 0.999995 0.462639 Y\n0.500004 0.499992 0.699570 Cr\n0.499987 0.499972 0.248007 Cu\n0.000000 0.499980 0.645438 O\n0.499999 0.999980 0.645439 O\n0.000014 0.500004 0.278700 O\n0.499997 0.000087 0.278698 O\n0.499996 0.499986 0.944143 O\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.0755252360283022,
"volume": 119.16546671403125,
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"formula_full": "Ba1 Y1 Cr1 Cu1 O5",
"formula_reduced": "BaYCrCuO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 99
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{
"id": "mp-1044085",
"created_at": "2022-09-04T14:42:21.916009Z",
"structure_string": "Mg2 P8 W6 O28\n1.0\n7.701917 0.000000 0.000000\n0.000000 7.578679 0.000000\n0.000000 2.658424 9.187276\nMg P W O\n2 8 6 28\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.942571 0.419105 0.703360 P\n0.442571 0.580895 0.796640 P\n0.057429 0.580895 0.296640 P\n0.557429 0.419105 0.203360 P\n0.225011 0.116266 0.675792 P\n0.725011 0.883734 0.824208 P\n0.774989 0.883734 0.324208 P\n0.274989 0.116266 0.175792 P\n0.148335 0.812369 0.520643 W\n0.648335 0.187631 0.979357 W\n0.851665 0.187631 0.479357 W\n0.351665 0.812369 0.020643 W\n0.000000 0.000000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.382139 0.227618 0.586330 O\n0.882139 0.772382 0.913670 O\n0.617861 0.772382 0.413670 O\n0.117861 0.227618 0.086330 O\n0.383321 0.633992 0.633725 O\n0.883321 0.366008 0.866275 O\n0.616679 0.366008 0.366275 O\n0.116679 0.633992 0.133725 O\n0.795804 0.376194 0.607226 O\n0.295804 0.623806 0.892774 O\n0.204196 0.623806 0.392774 O\n0.704196 0.376194 0.107226 O\n0.114764 0.314983 0.685076 O\n0.614764 0.685017 0.814924 O\n0.885236 0.685017 0.314924 O\n0.385236 0.314983 0.185076 O\n0.512524 0.622715 0.165771 O\n0.012524 0.377285 0.334229 O\n0.487476 0.377285 0.834229 O\n0.987476 0.622715 0.665771 O\n0.781651 0.972973 0.152712 O\n0.281651 0.027027 0.347288 O\n0.218349 0.027027 0.847288 O\n0.718349 0.972973 0.652712 O\n0.434562 0.045134 0.102143 O\n0.934562 0.954866 0.397857 O\n0.565438 0.954866 0.897857 O\n0.065438 0.045134 0.602143 O\n",
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"energy": -353.20791570999995,
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{
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"structure_string": "Mg1 V12 Zn6 O24\n1.0\n6.050562 0.038990 -0.009376\n3.059110 5.218100 0.003819\n9.087483 5.282635 15.340016\nMg V Zn O\n1 12 6 24\ndirect\n0.999127 0.995644 0.168264 Mg\n0.000806 0.498850 0.166163 V\n0.498299 0.495922 0.167520 V\n0.003943 0.490787 0.504759 V\n0.501233 0.997641 0.166321 V\n0.500033 0.498889 0.335476 V\n0.495505 0.493118 0.504415 V\n0.999182 0.508566 0.828279 V\n0.493372 0.001735 0.504960 V\n0.505371 0.001640 0.828253 V\n0.497338 0.502289 0.665689 V\n0.505628 0.508249 0.828191 V\n0.873069 0.872245 0.959313 V\n0.154513 0.154871 0.014295 Zn\n0.129247 0.128924 0.373324 Zn\n0.496570 0.496888 0.002147 Zn\n0.125874 0.129825 0.705742 Zn\n0.840572 0.844593 0.321861 Zn\n0.874115 0.874963 0.623386 Zn\n0.243308 0.244054 0.087701 O\n0.266037 0.265033 0.238564 O\n0.247231 0.745878 0.088859 O\n0.745521 0.247260 0.089012 O\n0.260567 0.742065 0.246766 O\n0.265139 0.270063 0.417132 O\n0.748380 0.255863 0.246364 O\n0.741544 0.738379 0.087958 O\n0.266258 0.721099 0.419763 O\n0.259299 0.261611 0.576808 O\n0.750487 0.744851 0.248814 O\n0.720316 0.269716 0.418876 O\n0.275648 0.730468 0.583987 O\n0.252032 0.267079 0.752928 O\n0.737921 0.274203 0.582522 O\n0.728159 0.724005 0.440612 O\n0.273882 0.273877 0.893836 O\n0.261996 0.722867 0.753028 O\n0.738324 0.728193 0.585027 O\n0.718867 0.254350 0.751799 O\n0.272776 0.757734 0.910184 O\n0.736739 0.741041 0.759096 O\n0.740207 0.273487 0.909950 O\n0.755557 0.740771 0.909911 O\n",
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{
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"structure_string": "Si2 Ni4 O8\n1.0\n0.000000 4.057429 4.057429\n4.057429 0.000000 4.057429\n4.057429 4.057429 0.000000\nSi Ni O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Si\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.368878 0.893365 0.368878 O\n0.881122 0.881122 0.356635 O\n0.881122 0.881122 0.881122 O\n0.356635 0.881122 0.881122 O\n0.368878 0.368878 0.368878 O\n0.893365 0.368878 0.368878 O\n0.881122 0.356635 0.881122 O\n0.368878 0.368878 0.893365 O\n",
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"formula_full": "Si2 Ni4 O8",
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{
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"created_at": "2022-09-04T14:42:23.497868Z",
"structure_string": "Gd12 Te8 N4 O4\n1.0\n13.553622 0.000000 0.000000\n0.000000 4.116702 0.000000\n0.000000 0.000000 12.207451\nGd Te N O\n12 8 4 4\ndirect\n0.521643 0.250000 0.621311 Gd\n0.021643 0.250000 0.878689 Gd\n0.478357 0.750000 0.378689 Gd\n0.978357 0.750000 0.121311 Gd\n0.688706 0.250000 0.351149 Gd\n0.188706 0.250000 0.148851 Gd\n0.311294 0.750000 0.648851 Gd\n0.811294 0.750000 0.851149 Gd\n0.895020 0.250000 0.613850 Gd\n0.395020 0.250000 0.886150 Gd\n0.104980 0.750000 0.386150 Gd\n0.604980 0.750000 0.113850 Gd\n0.771961 0.250000 0.072025 Te\n0.271961 0.250000 0.427975 Te\n0.228039 0.750000 0.927975 Te\n0.728039 0.750000 0.572025 Te\n0.934119 0.250000 0.347672 Te\n0.434119 0.250000 0.152328 Te\n0.065881 0.750000 0.652328 Te\n0.565881 0.750000 0.847672 Te\n0.869741 0.250000 0.788909 N\n0.369741 0.250000 0.711091 N\n0.130259 0.750000 0.211091 N\n0.630259 0.750000 0.288909 N\n0.540517 0.250000 0.433016 O\n0.040517 0.250000 0.066984 O\n0.459483 0.750000 0.566984 O\n0.959483 0.750000 0.933016 O\n",
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"formula_full": "Gd12 Te8 N4 O4",
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{
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{
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{
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"structure_string": "Nd2 Mn3 Fe1 Si4\n1.0\n3.957222 0.000000 0.000000\n0.000000 3.957222 0.000000\n0.000000 0.000000 10.447334\nNd Mn Fe Si\n2 3 1 4\ndirect\n0.500000 0.000000 0.751303 Nd\n0.000000 0.500000 0.248697 Nd\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.878165 Si\n0.500000 0.000000 0.374393 Si\n0.500000 0.000000 0.121835 Si\n0.000000 0.500000 0.625607 Si\n",
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{
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}