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{
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{
"id": "mp-971844",
"created_at": "2022-09-04T14:41:04.471237Z",
"structure_string": "Tm12 Ga2 Co4\n1.0\n-4.598985 4.677328 4.882550\n4.598985 -4.677328 4.882550\n4.598985 4.677328 -4.882550\nTm Ga Co\n12 2 4\ndirect\n0.563303 0.264485 0.298818 Tm\n0.183580 0.217947 0.401527 Tm\n0.183580 0.782053 0.965634 Tm\n0.679772 0.484752 0.804980 Tm\n0.679772 0.874792 0.195020 Tm\n0.965667 0.264485 0.701182 Tm\n0.034333 0.735515 0.298818 Tm\n0.320228 0.125208 0.804980 Tm\n0.320228 0.515248 0.195020 Tm\n0.816420 0.217947 0.034366 Tm\n0.816420 0.782053 0.598473 Tm\n0.436697 0.735515 0.701182 Tm\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.885718 0.885718 0.000000 Co\n0.364491 0.500000 0.864491 Co\n0.635509 0.500000 0.135509 Co\n0.114282 0.114282 0.000000 Co\n",
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"formula_full": "Tm12 Ga2 Co4",
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"spacegroup": 71
},
{
"id": "mp-1205700",
"created_at": "2022-09-04T14:41:04.473832Z",
"structure_string": "Ba2 La1 U1 O6\n1.0\n0.000000 4.513242 4.513242\n4.513242 0.000000 4.513242\n4.513242 4.513242 0.000000\nBa La U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 U\n0.761783 0.238217 0.238217 O\n0.238217 0.761783 0.761783 O\n0.238217 0.761783 0.238217 O\n0.761783 0.238217 0.761783 O\n0.238217 0.238217 0.761783 O\n0.761783 0.761783 0.238217 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.751708595265378,
"density_atomic": 0.05438813179856485,
"volume": 183.86364210921235,
"volume_molar": 11.072527334279403,
"formula_full": "Ba2 La1 U1 O6",
"formula_reduced": "Ba2LaUO6",
"formula_anonymous": "ABC2D6",
"energy": -85.42940125,
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"updated_at": "2021-11-28T01:35:12.731000Z",
"spacegroup": 225
},
{
"id": "mp-1206356",
"created_at": "2022-09-04T14:41:04.486665Z",
"structure_string": "Y2 Ga1 Co2\n1.0\n-4.053037 0.000000 0.000000\n0.000000 -5.451524 0.000000\n2.026519 2.725762 4.189826\nY Ga Co\n2 1 2\ndirect\n0.793411 0.293411 0.586823 Y\n0.206589 0.706589 0.413177 Y\n0.000000 0.000000 0.000000 Ga\n0.500000 0.286088 0.000000 Co\n0.500000 0.713912 0.000000 Co\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Co-Ga-Y",
"density": 6.55427186805005,
"density_atomic": 0.05401016699532259,
"volume": 92.57516275469047,
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"formula_full": "Y2 Ga1 Co2",
"formula_reduced": "Y2GaCo2",
"formula_anonymous": "AB2C2",
"energy": -32.18464761,
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"updated_at": "2021-11-28T01:35:10.468000Z",
"spacegroup": 71
},
{
"id": "mp-1046242",
"created_at": "2022-09-04T14:41:04.488499Z",
"structure_string": "Sr2 Ca2 Sn2 P4 O16\n1.0\n5.608423 0.075766 -1.113225\n-1.392527 6.335082 -2.428289\n0.119284 0.384136 10.362640\nSr Ca Sn P O\n2 2 2 4 16\ndirect\n0.263837 0.788683 0.045252 Sr\n0.736163 0.211317 0.954748 Sr\n0.034861 0.421779 0.666369 Ca\n0.965139 0.578221 0.333631 Ca\n0.634164 0.836253 0.591272 Sn\n0.365836 0.163747 0.408728 Sn\n0.356763 0.398293 0.203411 P\n0.643237 0.601707 0.796589 P\n0.816731 0.026310 0.274179 P\n0.183269 0.973690 0.725821 P\n0.861877 0.546458 0.882547 O\n0.596975 0.452605 0.163827 O\n0.693154 0.835462 0.810900 O\n0.977656 0.102621 0.702148 O\n0.403025 0.547395 0.836173 O\n0.088493 0.746655 0.614557 O\n0.911507 0.253345 0.385443 O\n0.239128 0.980891 0.877237 O\n0.306846 0.164538 0.189100 O\n0.760872 0.019109 0.122763 O\n0.138123 0.453542 0.117453 O\n0.365657 0.516394 0.360936 O\n0.634343 0.483606 0.639064 O\n0.585003 0.925076 0.305798 O\n0.022344 0.897379 0.297852 O\n0.414997 0.074924 0.694202 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Sn-Sr",
"density": 3.8549315791236394,
"density_atomic": 0.06916322379466588,
"volume": 375.9223265414822,
"volume_molar": 8.70714294330573,
"formula_full": "Sr2 Ca2 Sn2 P4 O16",
"formula_reduced": "SrCaSn(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -192.5869939,
"energy_per_atom": -7.407192073076923,
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"spacegroup": 2
},
{
"id": "mp-1291653",
"created_at": "2022-09-04T14:41:04.497562Z",
"structure_string": "Li2 Co10 O14 F2\n1.0\n-0.091543 4.113282 4.136882\n4.103455 -0.091298 4.136576\n8.295760 4.110475 -4.315329\nLi Co O F\n2 10 14 2\ndirect\n0.021901 0.013136 0.007139 Li\n0.514519 0.013086 0.501803 Li\n0.360205 0.236086 0.124223 Co\n0.861881 0.239984 0.622783 Co\n0.936294 0.624549 0.312720 Co\n0.435160 0.126096 0.811762 Co\n0.938156 0.623321 0.811425 Co\n0.441984 0.628836 0.812034 Co\n0.683134 0.618465 0.063557 Co\n0.175193 0.612760 0.561505 Co\n0.920942 0.127501 0.307820 Co\n0.435400 0.614161 0.307789 Co\n0.560504 0.376718 0.183200 O\n0.066771 0.386101 0.680176 O\n0.019795 0.382778 0.195500 O\n0.529344 0.385521 0.698479 O\n0.578610 0.824332 0.195360 O\n0.084544 0.831152 0.697475 O\n0.798761 0.385994 0.414678 O\n0.291630 0.372521 0.919614 O\n0.073647 0.858597 0.213780 O\n0.591614 0.882782 0.708362 O\n0.291305 0.423740 0.424737 O\n0.793323 0.431393 0.928249 O\n0.844864 0.868826 0.423575 O\n0.361136 0.862700 0.928748 O\n0.314742 0.870594 0.447366 F\n0.824647 0.878275 0.946148 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 4.981291365238105,
"density_atomic": 0.09708076400649152,
"volume": 288.41965024222225,
"volume_molar": 6.20322761324511,
"formula_full": "Li2 Co10 O14 F2",
"formula_reduced": "LiCo5O7F",
"formula_anonymous": "ABC5D7",
"energy": -189.77945958,
"energy_per_atom": -6.777837842142858,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.712000Z",
"spacegroup": 8
},
{
"id": "mp-1220161",
"created_at": "2022-09-04T14:41:04.505851Z",
"structure_string": "Nd2 Al2 Si2\n1.0\n-2.108219 2.108219 7.317325\n2.108219 -2.108219 7.317325\n2.108219 2.108219 -7.317325\nNd Al Si\n2 2 2\ndirect\n0.624264 0.124264 0.500000 Nd\n0.874264 0.874264 0.000000 Nd\n0.458369 0.458369 0.000000 Al\n0.208369 0.708369 0.500000 Al\n0.042367 0.542367 0.500000 Si\n0.292367 0.292367 0.000000 Si\n",
"nsites": 6,
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"elements": [
"Nd",
"Al",
"Si"
],
"chemical_system": "Al-Nd-Si",
"density": 5.088178110659766,
"density_atomic": 0.04612192957254036,
"volume": 130.0899605807521,
"volume_molar": 13.057000901335675,
"formula_full": "Nd2 Al2 Si2",
"formula_reduced": "NdAlSi",
"formula_anonymous": "ABC",
"energy": -31.70195613,
"energy_per_atom": -5.283659355,
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"updated_at": "2021-11-28T01:35:09.591000Z",
"spacegroup": 109
},
{
"id": "mp-1661403",
"created_at": "2022-09-04T14:41:04.509894Z",
"structure_string": "Li8 Mn6 Co6 Sn4 O32\n1.0\n-2.988216 -5.174143 -0.050722\n5.942964 0.112810 9.727924\n-8.862501 5.116817 0.026786\nLi Mn Co Sn O\n8 6 6 4 32\ndirect\n0.442050 0.896850 0.119521 Li\n0.943087 0.899071 0.621361 Li\n0.000546 0.994122 0.997003 Li\n0.500078 0.994025 0.497209 Li\n0.748241 0.492559 0.741377 Li\n0.248222 0.491978 0.240743 Li\n0.192222 0.395963 0.528461 Li\n0.693469 0.395818 0.028687 Li\n0.865353 0.215745 0.693741 Mn\n0.112112 0.714563 0.772566 Mn\n0.353650 0.712113 0.524430 Mn\n0.365616 0.214717 0.193448 Mn\n0.614475 0.716510 0.273696 Mn\n0.856104 0.712127 0.023293 Mn\n0.110019 0.216061 0.939761 Co\n0.611328 0.214508 0.439393 Co\n0.356360 0.213137 0.692404 Co\n0.853717 0.212142 0.192860 Co\n0.602802 0.716203 0.770760 Co\n0.105778 0.714235 0.270827 Co\n0.250466 0.491528 0.907008 Sn\n0.744236 0.491715 0.408997 Sn\n0.497798 0.991281 0.832694 Sn\n0.995091 0.991122 0.333281 Sn\n0.310285 0.603840 0.137331 O\n0.801359 0.607376 0.641503 O\n0.391174 0.336802 0.906103 O\n0.887644 0.339415 0.409839 O\n0.040589 0.108858 0.719722 O\n0.540208 0.106120 0.217643 O\n0.668734 0.306958 0.657871 O\n0.165876 0.306167 0.156554 O\n0.926410 0.808084 0.908234 O\n0.416264 0.806845 0.406652 O\n0.563330 0.598693 0.870724 O\n0.057003 0.598526 0.371268 O\n0.941689 0.338411 0.905646 O\n0.438715 0.338373 0.405237 O\n0.158354 0.333721 0.681482 O\n0.659065 0.334330 0.182828 O\n0.312355 0.101120 0.473591 O\n0.811704 0.099933 0.974102 O\n0.048848 0.594759 0.866181 O\n0.545712 0.597137 0.369316 O\n0.416824 0.826073 0.897646 O\n0.906162 0.834357 0.404737 O\n0.644338 0.837640 0.684485 O\n0.140697 0.838207 0.183322 O\n0.280495 0.608623 0.631488 O\n0.787771 0.610165 0.134855 O\n0.798291 0.104343 0.477589 O\n0.300152 0.102144 0.977671 O\n0.184953 0.843676 0.691736 O\n0.682306 0.844442 0.193064 O\n0.058036 0.101790 0.213672 O\n0.559382 0.100656 0.712526 O\n",
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],
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"volume": 594.0451738052841,
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"formula_full": "Li8 Mn6 Co6 Sn4 O32",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -392.9165407,
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"updated_at": "2021-11-28T01:35:10.138000Z",
"spacegroup": 1
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{
"id": "mp-1517448",
"created_at": "2022-09-04T14:41:04.510965Z",
"structure_string": "Ba1 Sr1 Tb1 Se1 O6\n1.0\n-0.000000 -4.184161 -4.184161\n4.184161 0.000000 -4.184161\n4.184161 -4.184161 0.000000\nBa Sr Tb Se O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Se\n0.766127 0.233873 0.233873 O\n0.233873 0.766127 0.766127 O\n0.766127 0.233873 0.766127 O\n0.233873 0.766127 0.233873 O\n0.766127 0.766127 0.233873 O\n0.233873 0.233873 0.766127 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"O"
],
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"density": 6.333921570668471,
"density_atomic": 0.06825663009383016,
"volume": 146.5059143156251,
"volume_molar": 8.822792381811935,
"formula_full": "Ba1 Sr1 Tb1 Se1 O6",
"formula_reduced": "BaSrTbSeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.98933951000001,
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"updated_at": "2021-11-28T01:35:20.637000Z",
"spacegroup": 216
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{
"id": "mp-1308495",
"created_at": "2022-09-04T14:41:04.517617Z",
"structure_string": "Mg4 Cr2 W2 O12\n1.0\n2.575936 -2.621639 3.658630\n2.605682 2.927116 3.903443\n-7.786687 -2.575249 3.673640\nMg Cr W O\n4 2 2 12\ndirect\n0.577802 0.854319 0.146135 Mg\n0.080136 0.853241 0.647634 Mg\n0.833258 0.356648 0.394898 Mg\n0.329158 0.352191 0.894969 Mg\n0.268763 0.471119 0.246756 Cr\n0.770511 0.478512 0.751079 Cr\n0.520901 0.973422 0.498191 W\n0.019206 0.973104 0.999064 W\n0.728655 0.192796 0.554903 O\n0.246767 0.188791 0.054372 O\n0.277701 0.189430 0.356954 O\n0.776947 0.190133 0.861266 O\n0.212690 0.188990 0.690718 O\n0.715754 0.196123 0.186920 O\n0.360211 0.697648 0.441347 O\n0.857828 0.689549 0.942635 O\n0.827973 0.690574 0.303914 O\n0.326006 0.691810 0.809058 O\n0.799588 0.686708 0.606450 O\n0.294188 0.692601 0.106662 O\n",
"nsites": 20,
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"elements": [
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"volume": 217.21232178288287,
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"formula_full": "Mg4 Cr2 W2 O12",
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{
"id": "mp-1106290",
"created_at": "2022-09-04T14:41:04.519204Z",
"structure_string": "Er8 S12\n1.0\n3.837762 0.000000 0.000000\n0.000000 10.420325 0.000000\n0.000000 0.000000 10.569625\nEr S\n8 12\ndirect\n0.250000 0.187675 0.492090 Er\n0.250000 0.312325 0.992090 Er\n0.750000 0.812325 0.507910 Er\n0.750000 0.687675 0.007910 Er\n0.750000 0.495257 0.691568 Er\n0.750000 0.004743 0.191568 Er\n0.250000 0.504743 0.308432 Er\n0.250000 0.995257 0.808432 Er\n0.250000 0.626624 0.544805 S\n0.250000 0.873376 0.044805 S\n0.750000 0.373376 0.455195 S\n0.750000 0.126624 0.955195 S\n0.750000 0.054149 0.619398 S\n0.750000 0.445851 0.119398 S\n0.250000 0.945851 0.380602 S\n0.250000 0.554149 0.880602 S\n0.250000 0.303768 0.729562 S\n0.250000 0.196232 0.229562 S\n0.750000 0.696232 0.270438 S\n0.750000 0.803768 0.770438 S\n",
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"elements": [
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"volume": 422.68699117196826,
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"formula_full": "Er8 S12",
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},
{
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{
"id": "mp-1222766",
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"structure_string": "Mn16 Ge24 Pd32\n1.0\n0.000000 -3.175744 0.000000\n-6.962670 0.000000 0.002217\n0.015888 0.000000 -49.886215\nMn Ge Pd\n16 24 32\ndirect\n0.250000 0.487781 0.263250 Mn\n0.250000 0.486975 0.596473 Mn\n0.250000 0.486972 0.929822 Mn\n0.250000 0.987738 0.236764 Mn\n0.250000 0.988240 0.569931 Mn\n0.250000 0.988265 0.903277 Mn\n0.750000 0.512627 0.070064 Mn\n0.750000 0.512814 0.403411 Mn\n0.750000 0.512647 0.736723 Mn\n0.750000 0.012834 0.096644 Mn\n0.750000 0.012809 0.429924 Mn\n0.750000 0.012841 0.763315 Mn\n0.250000 0.395505 0.188171 Mn\n0.250000 0.395406 0.521513 Mn\n0.250000 0.395265 0.854844 Mn\n0.250000 0.895680 0.311817 Mn\n0.750000 0.300172 0.227876 Ge\n0.750000 0.299955 0.561239 Ge\n0.750000 0.299980 0.894578 Ge\n0.750000 0.800126 0.272134 Ge\n0.750000 0.799558 0.605402 Ge\n0.750000 0.799560 0.938736 Ge\n0.250000 0.700635 0.105377 Ge\n0.250000 0.700585 0.438716 Ge\n0.250000 0.700607 0.772042 Ge\n0.250000 0.200653 0.061277 Ge\n0.250000 0.200584 0.394611 Ge\n0.250000 0.200626 0.727939 Ge\n0.250000 0.251834 0.316199 Ge\n0.250000 0.254630 0.649578 Ge\n0.250000 0.254622 0.982914 Ge\n0.250000 0.751943 0.183816 Ge\n0.250000 0.751999 0.517123 Ge\n0.250000 0.752096 0.850462 Ge\n0.750000 0.745419 0.017077 Ge\n0.750000 0.746090 0.350563 Ge\n0.750000 0.745417 0.683743 Ge\n0.750000 0.246002 0.149454 Ge\n0.750000 0.246069 0.482739 Ge\n0.750000 0.245987 0.816083 Ge\n0.750000 0.039472 0.191595 Pd\n0.750000 0.039487 0.524919 Pd\n0.750000 0.039474 0.858258 Pd\n0.750000 0.539429 0.308400 Pd\n0.750000 0.537102 0.641823 Pd\n0.750000 0.537125 0.975159 Pd\n0.250000 0.964068 0.141882 Pd\n0.250000 0.964068 0.475226 Pd\n0.250000 0.964149 0.808547 Pd\n0.250000 0.462907 0.024826 Pd\n0.250000 0.464041 0.358112 Pd\n0.250000 0.462916 0.691495 Pd\n0.750000 0.168009 0.276325 Pd\n0.750000 0.169618 0.609746 Pd\n0.750000 0.169608 0.943077 Pd\n0.750000 0.667935 0.223655 Pd\n0.750000 0.667684 0.556946 Pd\n0.750000 0.667650 0.890272 Pd\n0.250000 0.830624 0.056862 Pd\n0.250000 0.830149 0.390214 Pd\n0.250000 0.830598 0.723535 Pd\n0.250000 0.330082 0.109817 Pd\n0.250000 0.330168 0.443118 Pd\n0.250000 0.330041 0.776474 Pd\n0.250000 0.896639 0.645257 Pd\n0.250000 0.896634 0.978593 Pd\n0.750000 0.603424 0.145382 Pd\n0.750000 0.603524 0.478754 Pd\n0.750000 0.603472 0.812054 Pd\n0.750000 0.103433 0.021394 Pd\n0.750000 0.103505 0.354598 Pd\n0.750000 0.103418 0.688061 Pd\n",
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"updated_at": "2021-11-28T01:35:23.520000Z",
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}
]
}