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{
"id": "mp-22435",
"created_at": "2022-09-04T14:40:16.061371Z",
"structure_string": "Ce1 B1 Pt3\n1.0\n3.977593 0.000000 0.000000\n0.000000 3.977593 0.000000\n0.000000 0.000000 5.212601\nCe B Pt\n1 1 3\ndirect\n0.000000 0.000000 0.979304 Ce\n0.500000 0.500000 0.711928 B\n0.000000 0.500000 0.514646 Pt\n0.500000 0.500000 0.121375 Pt\n0.500000 0.000000 0.514646 Pt\n",
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"volume": 82.46984310474886,
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{
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"structure_string": "V1 Cr1 Mo1\n1.0\n-1.508964 -1.539916 1.539916\n-1.508964 1.539916 -1.539916\n1.508964 -4.414092 -4.414092\nV Cr Mo\n1 1 1\ndirect\n0.340614 0.340614 0.681229 V\n0.995730 0.995730 0.991460 Cr\n0.663656 0.663656 0.327310 Mo\n",
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"updated_at": "2021-11-28T01:34:51.895000Z",
"spacegroup": 42
},
{
"id": "mp-1176628",
"created_at": "2022-09-04T14:40:16.070347Z",
"structure_string": "Li2 Mn2 F8\n1.0\n5.554890 0.000000 0.000000\n0.000000 4.640812 0.000000\n0.000000 0.475314 5.316593\nLi Mn F\n2 2 8\ndirect\n0.354646 0.500000 0.750000 Li\n0.645354 0.500000 0.250000 Li\n0.845287 0.000000 0.750000 Mn\n0.154713 0.000000 0.250000 Mn\n0.097864 0.772658 0.911265 F\n0.902136 0.772658 0.411265 F\n0.619105 0.744396 0.901646 F\n0.380895 0.744396 0.401646 F\n0.619105 0.255604 0.598354 F\n0.380895 0.255604 0.098354 F\n0.097864 0.227342 0.588735 F\n0.902136 0.227342 0.088735 F\n",
"nsites": 12,
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],
"chemical_system": "F-Li-Mn",
"density": 3.3408300771224564,
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"volume": 137.0575151730361,
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"formula_full": "Li2 Mn2 F8",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -72.45128588,
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"updated_at": "2021-11-28T01:34:55.473000Z",
"spacegroup": 13
},
{
"id": "mp-707838",
"created_at": "2022-09-04T14:40:16.072919Z",
"structure_string": "Ca3 Be2 P4 H10 O20\n1.0\n7.105837 0.000000 0.000000\n-0.814634 7.335360 0.000000\n-0.599492 -1.748719 7.573261\nCa Be P H O\n3 2 4 10 20\ndirect\n0.022725 0.290245 0.606443 Ca\n0.977275 0.709755 0.393557 Ca\n0.000000 0.000000 0.000000 Ca\n0.516338 0.268457 0.581779 Be\n0.483662 0.731543 0.418221 Be\n0.318054 0.958436 0.698020 P\n0.681946 0.041564 0.301980 P\n0.728320 0.644991 0.698261 P\n0.271680 0.355009 0.301739 P\n0.506726 0.848291 0.876393 H\n0.493274 0.151709 0.123607 H\n0.365721 0.487069 0.825185 H\n0.634279 0.512931 0.174815 H\n0.279277 0.363027 0.949548 H\n0.720723 0.636973 0.050452 H\n0.716761 0.186037 0.822241 H\n0.283239 0.813963 0.177759 H\n0.828715 0.353007 0.961588 H\n0.171285 0.646993 0.038412 H\n0.117561 0.014947 0.713710 O\n0.882439 0.985053 0.286290 O\n0.367798 0.867754 0.860128 O\n0.632202 0.132246 0.139872 O\n0.307131 0.805180 0.525244 O\n0.692869 0.194820 0.474756 O\n0.473855 0.124497 0.711722 O\n0.526145 0.875503 0.288278 O\n0.926548 0.586615 0.669108 O\n0.073452 0.413385 0.330892 O\n0.678557 0.737752 0.540516 O\n0.321443 0.262248 0.459484 O\n0.728735 0.790109 0.875712 O\n0.271265 0.209891 0.124288 O\n0.576500 0.478551 0.702009 O\n0.423500 0.521449 0.297991 O\n0.246303 0.449823 0.874306 O\n0.753697 0.550177 0.125694 O\n0.848892 0.241878 0.870696 O\n0.151108 0.758122 0.129304 O\n",
"nsites": 39,
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"elements": [
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"Be",
"P",
"H",
"O"
],
"chemical_system": "Be-Ca-H-O-P",
"density": 2.4912262121729745,
"density_atomic": 0.09879728473233412,
"volume": 394.7476907453528,
"volume_molar": 6.095451688085805,
"formula_full": "Ca3 Be2 P4 H10 O20",
"formula_reduced": "Ca3Be2P4(HO2)10",
"formula_anonymous": "A2B3C4D10E20",
"energy": -262.73729773,
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{
"id": "mp-1299486",
"created_at": "2022-09-04T14:40:16.078753Z",
"structure_string": "Co10 Sb2 O16\n1.0\n1.735476 4.886157 2.997668\n0.018697 -0.015492 6.009446\n9.009978 -5.034124 3.046410\nCo Sb O\n10 2 16\ndirect\n0.250000 0.500000 0.750000 Co\n0.750000 0.000000 0.250000 Co\n0.250000 0.000000 0.750000 Co\n0.250000 0.500000 0.250000 Co\n0.750000 0.500000 0.750000 Co\n0.188178 0.135196 0.046932 Co\n0.685748 0.137665 0.546418 Co\n0.311823 0.864803 0.453068 Co\n0.814252 0.862335 0.953581 Co\n0.750000 0.500000 0.250000 Co\n0.503039 0.498494 0.000085 Sb\n0.996961 0.501506 0.499915 Sb\n0.630982 0.276388 0.350106 O\n0.122297 0.265319 0.853073 O\n0.869018 0.723612 0.149894 O\n0.377703 0.734681 0.646927 O\n0.389158 0.264689 0.122242 O\n0.886799 0.264529 0.622997 O\n0.853396 0.265673 0.119801 O\n0.349386 0.265413 0.618756 O\n0.396395 0.723970 0.122575 O\n0.886163 0.729051 0.620173 O\n0.646604 0.734327 0.380199 O\n0.150614 0.734587 0.881244 O\n0.103605 0.276029 0.377425 O\n0.613837 0.270949 0.879827 O\n0.110843 0.735311 0.377758 O\n0.613201 0.735472 0.877003 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Co-O-Sb",
"density": 5.706573350054995,
"density_atomic": 0.08837294614126799,
"volume": 316.83904659284286,
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"formula_full": "Co10 Sb2 O16",
"formula_reduced": "Co5SbO8",
"formula_anonymous": "AB5C8",
"energy": -200.24276062,
"energy_per_atom": -7.151527165,
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"updated_at": "2021-11-28T01:34:53.381000Z",
"spacegroup": 12
},
{
"id": "mp-1217261",
"created_at": "2022-09-04T14:40:35.705250Z",
"structure_string": "Th1 U1 Te2\n1.0\n4.418165 0.000000 0.000000\n0.000000 4.418165 0.000000\n0.000000 0.000000 6.250437\nTh U Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n",
"nsites": 4,
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],
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"density": 9.870809100169591,
"density_atomic": 0.03278428732903835,
"volume": 122.00966761467592,
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"formula_full": "Th1 U1 Te2",
"formula_reduced": "ThUTe2",
"formula_anonymous": "ABC2",
"energy": -28.707115440000003,
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"updated_at": "2021-11-28T01:35:03.200000Z",
"spacegroup": 123
},
{
"id": "mp-767781",
"created_at": "2022-09-04T14:40:16.053346Z",
"structure_string": "Sr16 Mn8 O29\n1.0\n6.903444 0.000000 0.000000\n-2.529463 10.077315 0.000000\n-0.007251 -0.018861 10.980169\nSr Mn O\n16 8 29\ndirect\n0.212262 0.931311 0.999326 Sr\n0.229904 0.920762 0.499704 Sr\n0.020958 0.317287 0.253102 Sr\n0.040086 0.332406 0.756981 Sr\n0.285230 0.580583 0.992528 Sr\n0.287647 0.570098 0.499163 Sr\n0.518651 0.813754 0.242251 Sr\n0.538916 0.824778 0.748617 Sr\n0.462828 0.168839 0.254800 Sr\n0.481162 0.184959 0.757462 Sr\n0.711240 0.429573 0.501371 Sr\n0.729119 0.431395 0.997021 Sr\n0.961033 0.666363 0.241456 Sr\n0.965356 0.681539 0.748088 Sr\n0.767920 0.075937 0.504373 Sr\n0.788245 0.071029 0.001813 Sr\n0.002716 0.999891 0.748861 Mn\n0.245063 0.249258 0.499800 Mn\n0.254057 0.251417 0.999470 Mn\n0.498438 0.499360 0.248442 Mn\n0.502259 0.502096 0.751632 Mn\n0.747673 0.749437 0.998603 Mn\n0.754632 0.750465 0.499490 Mn\n0.997419 0.999145 0.251979 Mn\n0.219435 0.911824 0.257048 O\n0.005477 0.320571 0.510690 O\n0.246482 0.931174 0.739573 O\n0.030354 0.338420 0.009627 O\n0.253779 0.566096 0.238496 O\n0.263436 0.581003 0.747727 O\n0.100327 0.102292 0.397676 O\n0.134254 0.130507 0.859291 O\n0.136504 0.137247 0.129631 O\n0.510033 0.831815 0.998244 O\n0.531922 0.836996 0.489481 O\n0.367159 0.365967 0.633668 O\n0.366518 0.369244 0.361801 O\n0.389905 0.386998 0.889400 O\n0.610106 0.610260 0.113064 O\n0.621435 0.619337 0.624373 O\n0.629033 0.635076 0.866887 O\n0.639893 0.639184 0.369607 O\n0.467776 0.164843 0.510246 O\n0.498105 0.180163 0.011450 O\n0.875736 0.876203 0.880718 O\n0.862325 0.865820 0.135115 O\n0.894214 0.891743 0.607868 O\n0.722461 0.409969 0.243087 O\n0.739642 0.424775 0.752153 O\n0.983516 0.672885 0.997324 O\n0.754442 0.065638 0.261058 O\n0.997410 0.679075 0.489190 O\n0.777902 0.087700 0.742773 O\n",
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"formula_full": "Sr16 Mn8 O29",
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"spacegroup": 1
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{
"id": "mp-1207560",
"created_at": "2022-09-04T14:40:16.061214Z",
"structure_string": "Zr12 Mn2 Cl28\n1.0\n6.564699 -7.430943 0.000000\n6.564699 7.430943 0.000000\n0.000000 0.000000 11.994460\nZr Mn Cl\n12 2 28\ndirect\n0.951807 0.193142 0.121669 Zr\n0.048193 0.806858 0.878331 Zr\n0.548193 0.306858 0.621669 Zr\n0.693142 0.451807 0.378331 Zr\n0.451807 0.693142 0.378331 Zr\n0.306858 0.548193 0.621669 Zr\n0.806858 0.048193 0.878331 Zr\n0.193142 0.951807 0.121669 Zr\n0.350831 0.350831 0.393367 Zr\n0.649169 0.649169 0.606633 Zr\n0.149169 0.149169 0.893367 Zr\n0.850831 0.850831 0.106633 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.291156 0.533632 0.256621 Cl\n0.708844 0.466368 0.743379 Cl\n0.208844 0.966368 0.756621 Cl\n0.033632 0.791156 0.243379 Cl\n0.791156 0.033632 0.243379 Cl\n0.966368 0.208844 0.756621 Cl\n0.466368 0.708844 0.743379 Cl\n0.533632 0.291156 0.256621 Cl\n0.117734 0.359918 0.010840 Cl\n0.882266 0.640082 0.989160 Cl\n0.382266 0.140082 0.510840 Cl\n0.859918 0.617734 0.489160 Cl\n0.617734 0.859918 0.489160 Cl\n0.140082 0.382266 0.510840 Cl\n0.640082 0.882266 0.989160 Cl\n0.359918 0.117734 0.010840 Cl\n0.902788 0.402788 0.250000 Cl\n0.097212 0.597212 0.750000 Cl\n0.597212 0.097212 0.750000 Cl\n0.402788 0.902788 0.250000 Cl\n0.753109 0.246891 0.000000 Cl\n0.246891 0.753109 0.000000 Cl\n0.746891 0.253109 0.500000 Cl\n0.253109 0.746891 0.500000 Cl\n0.154282 0.154282 0.260028 Cl\n0.845718 0.845718 0.739972 Cl\n0.345718 0.345718 0.760028 Cl\n0.654282 0.654282 0.239972 Cl\n",
"nsites": 42,
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"formula_full": "Zr12 Mn2 Cl28",
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{
"id": "mp-28580",
"created_at": "2022-09-04T14:40:16.065371Z",
"structure_string": "Y4 N2 Cl6\n1.0\n1.924703 8.238872 0.000000\n-1.924703 8.238872 0.000000\n0.000000 5.681717 9.168667\nY N Cl\n4 2 6\ndirect\n0.863158 0.863158 0.292438 Y\n0.136842 0.136842 0.707562 Y\n0.583837 0.583837 0.044311 Y\n0.416163 0.416163 0.955689 Y\n0.423832 0.423832 0.157373 N\n0.576168 0.576168 0.842627 N\n0.046329 0.046329 0.250480 Cl\n0.953671 0.953671 0.749520 Cl\n0.666921 0.666921 0.486707 Cl\n0.333079 0.333079 0.513293 Cl\n0.780082 0.780082 0.113672 Cl\n0.219918 0.219918 0.886328 Cl\n",
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{
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"structure_string": "Al1 Fe2 Mo1\n1.0\n0.000000 2.930360 2.930360\n2.930360 0.000000 2.930360\n2.930360 2.930360 0.000000\nAl Fe Mo\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Mo\n",
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"updated_at": "2021-11-28T01:34:47.785000Z",
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},
{
"id": "mp-1275013",
"created_at": "2022-09-04T14:40:16.069545Z",
"structure_string": "Li8 Ti2 Co6 O16\n1.0\n-1.591315 5.705009 -0.085774\n3.460603 0.995176 7.526346\n5.122304 1.672864 -2.522718\nLi Ti Co O\n8 2 6 16\ndirect\n0.998303 0.501737 0.997114 Li\n0.501641 0.998260 0.502850 Li\n0.498624 0.504359 0.002561 Li\n0.001324 0.995544 0.497502 Li\n0.749879 0.250069 0.249893 Li\n0.250025 0.750008 0.749960 Li\n0.249966 0.249993 0.250079 Li\n0.749998 0.750004 0.750026 Li\n0.504294 0.491829 0.511683 Ti\n0.995723 0.008182 0.988348 Ti\n0.749999 0.749987 0.249977 Co\n0.250013 0.249996 0.750038 Co\n0.249994 0.749997 0.249979 Co\n0.493593 0.999227 0.003166 Co\n0.006439 0.500767 0.496826 Co\n0.750036 0.249982 0.749991 Co\n0.482648 0.767659 0.012360 O\n0.006607 0.273633 0.513757 O\n0.493433 0.226413 0.986374 O\n0.017367 0.732353 0.487564 O\n0.506415 0.264203 0.494754 O\n0.990511 0.758553 0.022241 O\n0.509468 0.741436 0.477675 O\n0.993623 0.235810 0.005311 O\n0.257508 0.503714 0.275551 O\n0.747117 0.994553 0.777186 O\n0.739330 0.517333 0.253175 O\n0.225044 0.994456 0.754870 O\n0.752923 0.505456 0.722808 O\n0.242514 0.996291 0.224438 O\n0.274906 0.505549 0.745098 O\n0.760738 0.982646 0.246848 O\n",
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],
"chemical_system": "Co-Li-O-Ti",
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"density_atomic": 0.10894819770384098,
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"formula_full": "Li8 Ti2 Co6 O16",
"formula_reduced": "Li4TiCo3O8",
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"updated_at": "2021-11-28T01:35:00.426000Z",
"spacegroup": 2
},
{
"id": "mp-1209340",
"created_at": "2022-09-04T14:40:16.081256Z",
"structure_string": "Rb4 Re4 O8\n1.0\n-3.289329 3.289329 6.642672\n3.289329 -3.289329 6.642672\n3.289329 3.289329 -6.642672\nRb Re O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Rb\n0.375000 0.625000 0.750000 Rb\n0.375000 0.625000 0.250000 Rb\n0.375000 0.125000 0.750000 Rb\n0.375000 0.125000 0.250000 Re\n0.875000 0.125000 0.750000 Re\n0.875000 0.125000 0.250000 Re\n0.875000 0.625000 0.750000 Re\n0.141654 0.318375 0.176721 O\n0.141654 0.964933 0.823279 O\n0.068375 0.391654 0.676721 O\n0.608346 0.931625 0.323279 O\n0.714933 0.391654 0.323279 O\n0.608346 0.285067 0.676721 O\n0.681625 0.858346 0.823279 O\n0.035067 0.858346 0.176721 O\n",
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"elements": [
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],
"chemical_system": "O-Rb-Re",
"density": 7.016147312869981,
"density_atomic": 0.05565479083542363,
"volume": 287.4864815737693,
"volume_molar": 10.820525366464908,
"formula_full": "Rb4 Re4 O8",
"formula_reduced": "RbReO2",
"formula_anonymous": "ABC2",
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"energy_per_atom": -6.877800075,
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"updated_at": "2021-11-28T01:34:54.370000Z",
"spacegroup": 141
}
]
}