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{
"id": "mp-775018",
"created_at": "2022-09-04T14:48:20.050146Z",
"structure_string": "Ti4 Fe4 P8 O32\n1.0\n0.012437 6.029976 4.985090\n0.012317 -6.029657 4.984648\n9.999104 0.000096 0.035618\nTi Fe P O\n4 4 8 32\ndirect\n0.610135 0.860081 0.223536 Ti\n0.109949 0.360021 0.223568 Ti\n0.389858 0.139921 0.776471 Ti\n0.890060 0.639995 0.776433 Ti\n0.110920 0.860952 0.270716 Fe\n0.889049 0.139044 0.729252 Fe\n0.610644 0.360704 0.271068 Fe\n0.389351 0.639299 0.728922 Fe\n0.347172 0.097202 0.097219 P\n0.846901 0.596865 0.097219 P\n0.652825 0.902793 0.902790 P\n0.153067 0.403110 0.902787 P\n0.820594 0.070553 0.397146 P\n0.320585 0.570663 0.396938 P\n0.179421 0.929458 0.602830 P\n0.679422 0.429345 0.603055 P\n0.695790 0.945752 0.052929 O\n0.195678 0.445708 0.052997 O\n0.304207 0.054240 0.947076 O\n0.804315 0.554286 0.947009 O\n0.498144 0.248274 0.106381 O\n0.998046 0.747980 0.106551 O\n0.501853 0.751730 0.893620 O\n0.001914 0.251998 0.893458 O\n0.470100 0.720128 0.353570 O\n0.970065 0.220047 0.353777 O\n0.529908 0.279880 0.646433 O\n0.029942 0.779964 0.646214 O\n0.193565 0.943693 0.453202 O\n0.693532 0.443318 0.453393 O\n0.806490 0.056308 0.546784 O\n0.306489 0.556676 0.546613 O\n0.176561 0.130726 0.169082 O\n0.676390 0.630595 0.168960 O\n0.380839 0.926646 0.169051 O\n0.880529 0.426290 0.168952 O\n0.619169 0.073358 0.830961 O\n0.119458 0.573697 0.831054 O\n0.823446 0.869275 0.830938 O\n0.323582 0.369385 0.831045 O\n0.840665 0.895819 0.325784 O\n0.340662 0.395835 0.325780 O\n0.645819 0.090677 0.325918 O\n0.145811 0.590718 0.325693 O\n0.159349 0.104192 0.674202 O\n0.659346 0.604182 0.674216 O\n0.354188 0.909327 0.674091 O\n0.854196 0.409288 0.674315 O\n",
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"formula_full": "Ti4 Fe4 P8 O32",
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"updated_at": "2021-11-28T01:40:08.436000Z",
"spacegroup": 11
},
{
"id": "mp-1226889",
"created_at": "2022-09-04T14:48:20.053960Z",
"structure_string": "Ce1 Mn4 Co8\n1.0\n0.000000 0.000000 4.696860\n-4.227481 4.227481 2.348429\n-4.227481 -4.227481 -2.348429\nCe Mn Co\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ce\n0.732693 0.767307 0.232693 Mn\n0.267307 0.232693 0.767307 Mn\n0.500000 0.767307 0.767307 Mn\n0.500000 0.232693 0.232693 Mn\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.636890 0.363110 0.636890 Co\n0.363110 0.636890 0.363110 Co\n0.000000 0.363110 0.363110 Co\n0.000000 0.636890 0.636890 Co\n",
"nsites": 13,
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"elements": [
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"chemical_system": "Ce-Co-Mn",
"density": 8.222872656537835,
"density_atomic": 0.07743591110381302,
"volume": 167.88076506999175,
"volume_molar": 7.776935370369089,
"formula_full": "Ce1 Mn4 Co8",
"formula_reduced": "Ce(MnCo2)4",
"formula_anonymous": "AB4C8",
"energy": -99.18641269,
"energy_per_atom": -7.629724053076923,
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"updated_at": "2021-11-28T01:38:51.153000Z",
"spacegroup": 139
},
{
"id": "mp-1222786",
"created_at": "2022-09-04T14:48:20.055856Z",
"structure_string": "La1 Y1 Fe2 As2 O2\n1.0\n4.113923 0.000000 0.000000\n0.000000 4.113923 0.000000\n0.000000 0.000000 8.980687\nLa Y Fe As O\n1 1 2 2 2\ndirect\n0.000000 0.000000 0.129288 La\n0.500000 0.500000 0.879533 Y\n0.500000 0.000000 0.501703 Fe\n0.000000 0.500000 0.501703 Fe\n0.500000 0.500000 0.325176 As\n0.000000 0.000000 0.677929 As\n0.500000 0.000000 0.992334 O\n0.000000 0.500000 0.992334 O\n",
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"elements": [
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],
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"density_atomic": 0.0526342100216308,
"volume": 151.99240183736552,
"volume_molar": 11.441495478938723,
"formula_full": "La1 Y1 Fe2 As2 O2",
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"energy": -61.08104052,
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"updated_at": "2021-11-28T01:39:06.530000Z",
"spacegroup": 99
},
{
"id": "mp-1047245",
"created_at": "2022-09-04T14:48:20.077543Z",
"structure_string": "Sr4 Y2 Fe4 O14\n1.0\n-2.648537 2.665157 12.796578\n2.648537 -2.665157 12.796578\n2.648537 2.665157 -12.796578\nSr Y Fe O\n4 2 4 14\ndirect\n0.822468 0.781177 0.958709 Sr\n0.177532 0.218823 0.041291 Sr\n0.677532 0.636241 0.958709 Sr\n0.322468 0.363759 0.041291 Sr\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.418705 0.927506 0.508801 Fe\n0.581295 0.072494 0.491199 Fe\n0.081295 0.590095 0.508801 Fe\n0.918705 0.409905 0.491199 Fe\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.197517 0.197517 0.500000 O\n0.302483 0.802483 0.000000 O\n0.802483 0.802483 0.500000 O\n0.697517 0.197517 0.000000 O\n0.689950 0.689950 0.500000 O\n0.810050 0.310050 0.000000 O\n0.310050 0.310050 0.500000 O\n0.189950 0.689950 0.000000 O\n0.846414 0.316520 0.470106 O\n0.153586 0.683480 0.529894 O\n0.653586 0.123692 0.470106 O\n0.346414 0.876308 0.529894 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Y",
"density": 4.484008064085925,
"density_atomic": 0.06642454069611675,
"volume": 361.3122461741473,
"volume_molar": 9.066138353218694,
"formula_full": "Sr4 Y2 Fe4 O14",
"formula_reduced": "Sr2YFe2O7",
"formula_anonymous": "AB2C2D7",
"energy": -182.79002832,
"energy_per_atom": -7.61625118,
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"updated_at": "2021-11-28T01:38:56.687000Z",
"spacegroup": 74
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{
"id": "mp-1234372",
"created_at": "2022-09-04T14:48:20.145267Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.201541 0.490381 0.105556\n4.156960 -7.542766 0.073474\n4.334646 -2.354970 -7.059996\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.470555 0.975297 0.460684 Mg\n0.061672 0.649543 0.651716 V\n0.442645 0.841234 0.876097 V\n0.959158 0.334793 0.352631 V\n0.519891 0.213158 0.092489 Co\n0.929785 0.030743 0.016818 Sn\n0.549190 0.452207 0.500091 Sn\n0.243580 0.262524 0.538416 P\n0.247979 0.957627 0.262440 P\n0.246187 0.549540 0.949661 P\n0.748459 0.466403 0.040239 P\n0.752575 0.030332 0.746007 P\n0.767016 0.723236 0.475644 P\n0.079348 0.110500 0.294931 O\n0.101238 0.489155 0.128344 O\n0.078966 0.278129 0.522335 O\n0.298802 0.065685 0.678804 O\n0.404825 0.260222 0.353081 O\n0.218487 0.415890 0.600395 O\n0.292967 0.953599 0.068269 O\n0.223291 0.770417 0.414924 O\n0.587408 0.623958 0.030125 O\n0.191617 0.624587 0.774033 O\n0.729451 0.292070 0.039055 O\n0.592869 0.002820 0.761207 O\n0.396833 0.994091 0.269492 O\n0.278358 0.710707 0.947471 O\n0.769174 0.408953 0.232931 O\n0.411741 0.394803 0.910155 O\n0.767245 0.220180 0.584535 O\n0.725830 0.049670 0.931202 O\n0.781434 0.562699 0.430060 O\n0.589500 0.754692 0.635090 O\n0.740169 0.908390 0.308991 O\n0.923614 0.689162 0.516241 O\n0.916774 0.502948 0.881911 O\n0.918510 0.883168 0.700045 O\n",
"nsites": 37,
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"elements": [
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"P",
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],
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"density": 3.406613207182382,
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"volume": 508.5574287122363,
"volume_molar": 8.277309243915548,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -288.64842824,
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"updated_at": "2021-11-28T01:38:55.401000Z",
"spacegroup": 1
},
{
"id": "mp-1203257",
"created_at": "2022-09-04T14:48:20.151649Z",
"structure_string": "La12 Mo4 O28\n1.0\n7.592783 0.000000 0.000000\n0.000000 7.769316 0.000000\n0.000000 0.000000 11.208374\nLa Mo O\n12 4 28\ndirect\n0.756015 0.498125 0.250000 La\n0.743985 0.998125 0.250000 La\n0.243985 0.501875 0.750000 La\n0.256015 0.001875 0.750000 La\n0.051702 0.750359 0.475753 La\n0.448298 0.250359 0.024247 La\n0.948298 0.249641 0.975753 La\n0.551702 0.749641 0.524247 La\n0.948298 0.249641 0.524247 La\n0.551702 0.749641 0.975753 La\n0.051702 0.750359 0.024247 La\n0.448298 0.250359 0.475753 La\n0.248515 0.502731 0.250000 Mo\n0.251485 0.002731 0.250000 Mo\n0.751485 0.497269 0.750000 Mo\n0.748515 0.997269 0.750000 Mo\n0.058120 0.468216 0.373589 O\n0.441880 0.968216 0.126411 O\n0.941880 0.531784 0.873589 O\n0.558120 0.031784 0.626411 O\n0.941880 0.531784 0.626411 O\n0.558120 0.031784 0.873589 O\n0.058120 0.468216 0.126411 O\n0.441880 0.968216 0.373589 O\n0.570309 0.462626 0.876823 O\n0.929691 0.962626 0.623177 O\n0.429691 0.537374 0.376823 O\n0.070309 0.037374 0.123177 O\n0.429691 0.537374 0.123177 O\n0.070309 0.037374 0.376823 O\n0.570309 0.462626 0.623177 O\n0.929691 0.962626 0.876823 O\n0.776264 0.748664 0.380156 O\n0.723736 0.248664 0.119844 O\n0.223736 0.251336 0.880156 O\n0.276264 0.751336 0.619844 O\n0.223736 0.251336 0.619844 O\n0.276264 0.751336 0.880156 O\n0.776264 0.748664 0.119844 O\n0.723736 0.248664 0.380156 O\n0.188692 0.753423 0.250000 O\n0.311308 0.253423 0.250000 O\n0.811308 0.246577 0.750000 O\n0.688692 0.746577 0.750000 O\n",
"nsites": 44,
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"elements": [
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],
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"volume": 661.1901693767519,
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"formula_full": "La12 Mo4 O28",
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"updated_at": "2021-11-28T01:38:47.608000Z",
"spacegroup": 62
},
{
"id": "mp-764867",
"created_at": "2022-09-04T14:48:20.086264Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.092229 0.000000 0.000000\n0.000000 10.461450 0.000000\n0.000000 0.013109 14.279335\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750601 0.998190 0.667001 Li\n0.249549 0.999066 0.999552 Li\n0.750451 0.999066 0.999552 Li\n0.249767 0.999160 0.333478 Li\n0.750233 0.999160 0.333478 Li\n0.249399 0.998190 0.667001 Li\n0.249772 0.502042 0.500488 Li\n0.750228 0.502042 0.500488 Li\n0.249637 0.500560 0.166622 Li\n0.750363 0.500560 0.166622 Li\n0.249186 0.501425 0.833438 Li\n0.750814 0.501425 0.833438 Li\n0.500000 0.217820 0.493442 Mn\n0.500000 0.218026 0.826233 Mn\n0.000000 0.280648 0.326289 Mn\n0.500000 0.719597 0.007444 Mn\n0.500000 0.219652 0.159761 Fe\n0.000000 0.281612 0.659071 Fe\n0.000000 0.281201 0.992679 Fe\n0.500000 0.720217 0.340788 Fe\n0.500000 0.720745 0.673188 Co\n0.000000 0.779060 0.838670 Co\n0.000000 0.778483 0.507360 Co\n0.000000 0.779843 0.173012 Co\n0.000000 0.093097 0.804893 P\n0.000000 0.093324 0.138625 P\n0.000000 0.091198 0.472942 P\n0.500000 0.407531 0.304604 P\n0.500000 0.408509 0.640123 P\n0.500000 0.405766 0.973452 P\n0.000000 0.596809 0.361299 P\n0.000000 0.594773 0.028476 P\n0.000000 0.596302 0.693957 P\n0.500000 0.904505 0.859515 P\n0.500000 0.905411 0.194489 P\n0.500000 0.903047 0.527755 P\n0.500000 0.042345 0.236101 O\n0.500000 0.039605 0.569788 O\n0.500000 0.040896 0.902296 O\n0.000000 0.096538 0.580227 O\n0.000000 0.097760 0.912387 O\n0.000000 0.095050 0.246034 O\n0.202140 0.164246 0.094717 O\n0.797860 0.164246 0.094717 O\n0.201466 0.161406 0.427783 O\n0.798534 0.161406 0.427783 O\n0.200934 0.163495 0.759363 O\n0.799066 0.163495 0.759363 O\n0.702560 0.337214 0.596552 O\n0.297440 0.337214 0.596552 O\n0.700181 0.336634 0.259481 O\n0.299819 0.336634 0.259481 O\n0.702975 0.335054 0.930027 O\n0.297025 0.335054 0.930027 O\n0.500000 0.404041 0.412036 O\n0.500000 0.404008 0.080688 O\n0.500000 0.405971 0.747410 O\n0.000000 0.459790 0.403195 O\n0.000000 0.456732 0.068393 O\n0.000000 0.459103 0.735070 O\n0.500000 0.545430 0.264634 O\n0.500000 0.541944 0.930683 O\n0.500000 0.545405 0.597960 O\n0.000000 0.597825 0.253598 O\n0.000000 0.598868 0.920715 O\n0.000000 0.598547 0.586370 O\n0.200840 0.664698 0.074103 O\n0.202079 0.667382 0.405435 O\n0.202872 0.667535 0.738607 O\n0.797128 0.667535 0.738607 O\n0.799160 0.664698 0.074103 O\n0.797921 0.667382 0.405435 O\n0.704314 0.834636 0.903066 O\n0.295686 0.834636 0.903066 O\n0.702945 0.834585 0.238340 O\n0.702972 0.832016 0.571946 O\n0.297055 0.834585 0.238340 O\n0.297028 0.832016 0.571946 O\n0.500000 0.903178 0.752039 O\n0.500000 0.902288 0.420480 O\n0.500000 0.905193 0.086879 O\n0.000000 0.954979 0.765211 O\n0.000000 0.955223 0.096982 O\n0.000000 0.953413 0.432760 O\n",
"nsites": 84,
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"elements": [
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],
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"density": 3.4700912309800946,
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"volume": 910.0726979387409,
"volume_molar": 6.524507010500071,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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"energy": -632.45189599,
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"updated_at": "2021-11-28T01:39:03.726000Z",
"spacegroup": 6
},
{
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