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{
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{
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"structure_string": "Ba8 Yb8 Cu4 Pt4 O32\n1.0\n5.664448 0.000000 0.000000\n0.000000 10.338445 0.000000\n0.000000 0.000000 13.318612\nBa Yb Cu Pt O\n8 8 4 4 32\ndirect\n0.250000 0.399029 0.422919 Ba\n0.750000 0.600971 0.577081 Ba\n0.750000 0.899029 0.077081 Ba\n0.250000 0.100971 0.922919 Ba\n0.250000 0.681862 0.204303 Ba\n0.750000 0.318138 0.795697 Ba\n0.750000 0.181862 0.295697 Ba\n0.250000 0.818138 0.704303 Ba\n0.250000 0.016991 0.418708 Yb\n0.750000 0.983009 0.581292 Yb\n0.750000 0.516991 0.081292 Yb\n0.250000 0.483009 0.918708 Yb\n0.250000 0.314846 0.139844 Yb\n0.750000 0.685154 0.860156 Yb\n0.750000 0.814846 0.360156 Yb\n0.250000 0.185154 0.639844 Yb\n0.250000 0.741192 0.449848 Cu\n0.750000 0.258808 0.550152 Cu\n0.750000 0.241192 0.050152 Cu\n0.250000 0.758808 0.949848 Cu\n0.250000 0.036460 0.194600 Pt\n0.750000 0.963540 0.805400 Pt\n0.750000 0.536460 0.305400 Pt\n0.250000 0.463540 0.694600 Pt\n0.250000 0.185274 0.292626 O\n0.750000 0.814726 0.707374 O\n0.750000 0.685274 0.207374 O\n0.250000 0.314726 0.792626 O\n0.510395 0.447024 0.221746 O\n0.489605 0.552976 0.778254 O\n0.489605 0.947024 0.278254 O\n0.010395 0.552976 0.778254 O\n0.510395 0.052976 0.721746 O\n0.989605 0.447024 0.221746 O\n0.989605 0.052976 0.721746 O\n0.010395 0.947024 0.278254 O\n0.996719 0.136527 0.110167 O\n0.003281 0.863473 0.889833 O\n0.003281 0.636527 0.389833 O\n0.496719 0.863473 0.889833 O\n0.996719 0.363473 0.610167 O\n0.503281 0.136527 0.110167 O\n0.503281 0.363473 0.610167 O\n0.496719 0.636527 0.389833 O\n0.518675 0.354315 0.003476 O\n0.481325 0.645685 0.996524 O\n0.481325 0.854315 0.496524 O\n0.018675 0.645685 0.996524 O\n0.518675 0.145685 0.503476 O\n0.981325 0.354315 0.003476 O\n0.981325 0.145685 0.503476 O\n0.018675 0.854315 0.496524 O\n0.250000 0.602137 0.592076 O\n0.750000 0.397863 0.407924 O\n0.750000 0.102137 0.907924 O\n0.250000 0.897863 0.092076 O\n",
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{
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{
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"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": [
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"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,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -181.5949939,
"band_gap": 3.4879999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.322000Z",
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -162.85745958,
"band_gap": 0.2489999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999944,
"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,
"nelements": 3,
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.84395613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008878,
"is_theoretical": true,
"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",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-Mn-O-Sn",
"density": 4.823516603227136,
"density_atomic": 0.09426892510763106,
"volume": 594.0451738052841,
"volume_molar": 6.388256525810867,
"formula_full": "Li8 Mn6 Co6 Sn4 O32",
"formula_reduced": "Li4Mn3Co3(SnO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -392.9165407,
"energy_per_atom": -7.016366798214285,
"energy_above_hull": null,
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"energy_uncorrected": -351.0965407,
"band_gap": 0.5623999999999998,
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"total_magnetization": 19.9999851,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.138000Z",
"spacegroup": 1
}
]
}