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{
"id": "mp-757777",
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"structure_string": "Li2 Si2 Bi6 O14\n1.0\n4.292384 -7.434626 0.000000\n4.292384 7.434626 0.000000\n0.000000 0.000000 5.224253\nLi Si Bi O\n2 2 6 14\ndirect\n0.000000 0.000000 0.019714 Li\n0.000000 0.000000 0.519714 Li\n0.333333 0.666667 0.173463 Si\n0.666667 0.333333 0.673463 Si\n0.087925 0.732697 0.701181 Bi\n0.267303 0.355228 0.701181 Bi\n0.644772 0.912075 0.701181 Bi\n0.355228 0.087925 0.201181 Bi\n0.732697 0.644772 0.201181 Bi\n0.912075 0.267303 0.201181 Bi\n0.082738 0.855178 0.327803 O\n0.130842 0.531038 0.050131 O\n0.400197 0.869158 0.050131 O\n0.333333 0.666667 0.487278 O\n0.144822 0.227560 0.327803 O\n0.468962 0.599803 0.050131 O\n0.227560 0.082738 0.827803 O\n0.772440 0.917262 0.327803 O\n0.531038 0.400197 0.550131 O\n0.855178 0.772440 0.827803 O\n0.666667 0.333333 0.987278 O\n0.599803 0.130842 0.550131 O\n0.869158 0.468962 0.550131 O\n0.917262 0.144822 0.827803 O\n",
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{
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"elements": [
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"volume": 1050.3216012256732,
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"formula_full": "Cs4 Sb4 S24",
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"updated_at": "2021-11-28T01:34:24.404000Z",
"spacegroup": 14
},
{
"id": "mp-973676",
"created_at": "2022-09-04T14:39:05.329297Z",
"structure_string": "Hg2 S2\n1.0\n2.122706 -3.676635 0.000000\n2.122706 3.676635 0.000000\n0.000000 0.000000 6.944057\nHg S\n2 2\ndirect\n0.666667 0.333333 0.499884 Hg\n0.333333 0.666667 0.999884 Hg\n0.666667 0.333333 0.875116 S\n0.333333 0.666667 0.375116 S\n",
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"updated_at": "2021-11-28T01:34:24.402000Z",
"spacegroup": 186
},
{
"id": "mp-1388089",
"created_at": "2022-09-04T14:39:09.064598Z",
"structure_string": "Mg2 Sn2 F10\n1.0\n3.287266 4.544963 0.000000\n-3.287266 4.544963 0.000000\n0.000000 3.702012 7.258232\nMg Sn F\n2 2 10\ndirect\n0.512323 0.487677 0.750000 Mg\n0.487677 0.512323 0.250000 Mg\n0.000000 0.000000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.141908 0.858092 0.250000 F\n0.858092 0.141908 0.750000 F\n0.703309 0.775657 0.140044 F\n0.224343 0.296691 0.359956 F\n0.674173 0.293474 0.439986 F\n0.706526 0.325827 0.060014 F\n0.325827 0.706526 0.560014 F\n0.293474 0.674173 0.939986 F\n0.775657 0.703309 0.640044 F\n0.296691 0.224343 0.859956 F\n",
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"formula_full": "Mg2 Sn2 F10",
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"spacegroup": 15
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{
"id": "mp-755127",
"created_at": "2022-09-04T14:39:27.179742Z",
"structure_string": "Ag4 Ge2 O8\n1.0\n0.000000 5.223153 6.036818\n3.004243 0.000000 6.036818\n3.004243 5.223153 0.000000\nAg Ge O\n4 2 8\ndirect\n0.405783 0.094217 0.405783 Ag\n0.094217 0.405783 0.094217 Ag\n0.844217 0.155783 0.844217 Ag\n0.155783 0.844217 0.155783 Ag\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ge\n0.480098 0.363575 0.302419 O\n0.853909 0.302419 0.363575 O\n0.363575 0.480098 0.853909 O\n0.302419 0.853909 0.480098 O\n0.947581 0.396091 0.769902 O\n0.886425 0.769902 0.396091 O\n0.396091 0.947581 0.886425 O\n0.769902 0.886425 0.947581 O\n",
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"elements": [
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],
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"density": 6.1769923785393965,
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{
"id": "mp-758260",
"created_at": "2022-09-04T14:39:47.586020Z",
"structure_string": "Li2 V4 C8 O24\n1.0\n5.877729 0.000000 0.000000\n0.000000 8.208882 0.000000\n0.000000 8.137738 9.165452\nLi V C O\n2 4 8 24\ndirect\n0.567304 0.528080 0.326762 Li\n0.432696 0.528080 0.826762 Li\n0.001243 0.540363 0.000943 V\n0.957631 0.955568 0.001983 V\n0.042369 0.955568 0.501983 V\n0.998757 0.540363 0.500943 V\n0.567572 0.540819 0.005599 C\n0.472844 0.055835 0.993194 C\n0.001890 0.026519 0.220475 C\n0.004562 0.462051 0.281957 C\n0.527156 0.055835 0.493194 C\n0.432428 0.540819 0.505599 C\n0.998110 0.026519 0.720475 C\n0.995438 0.462051 0.781957 C\n0.354473 0.571609 0.997113 O\n0.508718 0.222268 0.972900 O\n0.631114 0.923752 0.013575 O\n0.264183 0.990499 0.997239 O\n0.689220 0.438880 0.122110 O\n0.019000 0.620270 0.137690 O\n0.068478 0.217071 0.148200 O\n0.922379 0.942587 0.169053 O\n0.090225 0.276991 0.338635 O\n0.901842 0.503941 0.351847 O\n0.014768 0.888843 0.366873 O\n0.313052 0.617337 0.388482 O\n0.368886 0.923752 0.513575 O\n0.735817 0.990499 0.497239 O\n0.491282 0.222268 0.472900 O\n0.645527 0.571609 0.497113 O\n0.310780 0.438880 0.622110 O\n0.981000 0.620270 0.637690 O\n0.931522 0.217071 0.648200 O\n0.077621 0.942587 0.669053 O\n0.909775 0.276991 0.838635 O\n0.098158 0.503941 0.851847 O\n0.985232 0.888843 0.866873 O\n0.686948 0.617337 0.888482 O\n",
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],
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"formula_full": "Li2 V4 C8 O24",
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{
"id": "mp-676894",
"created_at": "2022-09-04T14:39:17.347597Z",
"structure_string": "Nb40 N17 O17\n1.0\n2.761513 -0.000005 1.594381\n0.920499 2.603581 1.594381\n1.603837 1.134084 124.772543\nNb N O\n40 17 17\ndirect\n0.998496 0.998496 0.000113 Nb\n0.014215 0.014215 0.023934 Nb\n0.984988 0.984988 0.051126 Nb\n0.986299 0.986299 0.101027 Nb\n0.014380 0.014380 0.073922 Nb\n0.014227 0.014227 0.123933 Nb\n0.986392 0.986392 0.151021 Nb\n0.013850 0.013850 0.173961 Nb\n0.986722 0.986722 0.200996 Nb\n0.013187 0.013187 0.224011 Nb\n0.016886 0.016886 0.273733 Nb\n0.984929 0.984929 0.251130 Nb\n0.000424 0.000424 0.299968 Nb\n0.001159 0.001159 0.324913 Nb\n0.000665 0.000665 0.349950 Nb\n-0.000050 -0.000050 0.375004 Nb\n0.999797 0.999797 0.400015 Nb\n0.999513 0.999513 0.425037 Nb\n0.999774 0.999774 0.450017 Nb\n0.000241 0.000241 0.474982 Nb\n0.999448 0.999448 0.525041 Nb\n0.000003 0.000003 0.500000 Nb\n0.997531 0.997531 0.550185 Nb\n0.982208 0.982208 0.576334 Nb\n0.000531 0.000531 0.599960 Nb\n0.998027 0.998027 0.625148 Nb\n0.000111 0.000111 0.649992 Nb\n-0.000016 -0.000016 0.675001 Nb\n0.000551 0.000551 0.699959 Nb\n0.999832 0.999832 0.725013 Nb\n0.000146 0.000146 0.749989 Nb\n-0.000040 -0.000040 0.775003 Nb\n0.999841 0.999841 0.800012 Nb\n-0.000022 -0.000022 0.825002 Nb\n0.000593 0.000593 0.849955 Nb\n0.999457 0.999457 0.875041 Nb\n0.000044 0.000044 0.899997 Nb\n0.997257 0.997257 0.950206 Nb\n0.001325 0.001325 0.924901 Nb\n0.998729 0.998729 0.975095 Nb\n0.504746 0.504746 0.587144 N\n0.503277 0.503277 0.612254 N\n0.500022 0.500022 0.637498 N\n0.500036 0.500036 0.662497 N\n0.500083 0.500083 0.687494 N\n0.499865 0.499865 0.712510 N\n0.500010 0.500010 0.737500 N\n0.500038 0.500038 0.762497 N\n0.499961 0.499961 0.787503 N\n0.499802 0.499802 0.812515 N\n0.500198 0.500198 0.837485 N\n0.499698 0.499698 0.862523 N\n0.499850 0.499850 0.887511 N\n0.500166 0.500166 0.912487 N\n0.499972 0.499972 0.937502 N\n0.497531 0.497531 0.962685 N\n0.495143 0.495143 0.987864 N\n0.499708 0.499708 0.037522 O\n0.500070 0.500070 0.087495 O\n0.500180 0.500180 0.137487 O\n0.499947 0.499947 0.187504 O\n0.500318 0.500318 0.237476 O\n0.504240 0.504240 0.287181 O\n0.496222 0.496222 0.312783 O\n0.500839 0.500839 0.337438 O\n0.500282 0.500282 0.362479 O\n0.500302 0.500302 0.387478 O\n0.499766 0.499766 0.412517 O\n0.500066 0.500066 0.437494 O\n0.499912 0.499912 0.462506 O\n0.499774 0.499774 0.487517 O\n0.499814 0.499814 0.512515 O\n0.501816 0.501816 0.537364 O\n0.504695 0.504695 0.562147 O\n",
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"formula_full": "Nb40 N17 O17",
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{
"id": "mp-1193463",
"created_at": "2022-09-04T14:39:36.365098Z",
"structure_string": "Mn8 Si2 Te2 Br4 O14\n1.0\n5.581701 -0.005783 -0.338366\n-0.007003 6.575346 -0.003380\n0.033793 -0.006740 13.193908\nMn Si Te Br O\n8 2 2 4 14\ndirect\n0.148866 0.751378 0.336501 Mn\n0.851131 0.248621 0.663498 Mn\n0.354071 0.504728 0.633385 Mn\n0.645923 0.495275 0.366611 Mn\n0.959280 0.250182 0.176447 Mn\n0.040746 0.749816 0.823566 Mn\n0.645999 0.002870 0.367501 Mn\n0.353995 0.997128 0.632498 Mn\n0.156267 0.250492 0.438835 Si\n0.843729 0.749506 0.561163 Si\n0.706351 0.749218 0.156549 Te\n0.293648 0.250782 0.843450 Te\n0.426506 0.249999 0.179018 Br\n0.573509 0.750011 0.820981 Br\n0.850517 0.250042 0.982429 Br\n0.149489 0.749959 0.017578 Br\n0.491589 0.749499 0.267088 O\n0.508404 0.250501 0.732908 O\n0.154175 0.250528 0.565484 O\n0.845819 0.749468 0.434514 O\n0.879315 0.249480 0.387663 O\n0.120685 0.750519 0.612331 O\n0.294175 0.038558 0.408686 O\n0.705853 0.537790 0.591666 O\n0.705822 0.961441 0.591312 O\n0.294144 0.462209 0.408334 O\n0.896773 0.952821 0.228510 O\n0.102842 0.452581 0.770868 O\n0.103222 0.047178 0.771492 O\n0.897155 0.547421 0.229133 O\n",
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{
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"created_at": "2022-09-04T14:39:24.700456Z",
"structure_string": "Rb4 Ta4 O12\n1.0\n5.173780 0.000000 0.000000\n-0.685490 8.552424 0.000000\n-0.594581 -3.793933 8.263190\nRb Ta O\n4 4 12\ndirect\n0.500000 0.500000 0.000000 Rb\n0.914349 0.203883 0.597898 Rb\n0.500000 0.500000 0.500000 Rb\n0.085651 0.796117 0.402102 Rb\n0.528402 0.010544 0.815930 Ta\n0.000876 0.788284 0.856577 Ta\n0.999124 0.211716 0.143423 Ta\n0.471598 0.989456 0.184070 Ta\n0.262566 0.073257 0.990632 O\n0.780499 0.214197 0.958203 O\n0.406431 0.106363 0.684723 O\n0.854858 0.565265 0.771951 O\n0.287931 0.783622 0.729457 O\n0.800659 0.877781 0.708390 O\n0.199341 0.122219 0.291610 O\n0.712069 0.216378 0.270543 O\n0.145142 0.434735 0.228049 O\n0.593569 0.893637 0.315277 O\n0.219501 0.785803 0.041797 O\n0.737434 0.926743 0.009368 O\n",
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"elements": [
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],
"chemical_system": "O-Rb-Ta",
"density": 5.71170644606341,
"density_atomic": 0.054699716516777123,
"volume": 365.63260787404147,
"volume_molar": 11.00945515531681,
"formula_full": "Rb4 Ta4 O12",
"formula_reduced": "RbTaO3",
"formula_anonymous": "ABC3",
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"energy_uncorrected": -163.16142875,
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"updated_at": "2021-11-28T01:34:24.396000Z",
"spacegroup": 2
},
{
"id": "mp-13801",
"created_at": "2022-09-04T14:39:40.754028Z",
"structure_string": "Tl4 Pt4 O14\n1.0\n0.000000 5.167852 5.167852\n5.167852 0.000000 5.167852\n5.167852 5.167852 0.000000\nTl Pt O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Tl\n0.125000 0.625000 0.625000 Tl\n0.625000 0.625000 0.125000 Tl\n0.625000 0.125000 0.625000 Tl\n0.125000 0.125000 0.125000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.125000 0.625000 0.125000 Pt\n0.459440 0.459440 0.040560 O\n0.209440 0.209440 0.790560 O\n0.040560 0.459440 0.040560 O\n0.040560 0.459440 0.459440 O\n0.459440 0.040560 0.040560 O\n0.459440 0.040560 0.459440 O\n0.209440 0.790560 0.209440 O\n0.790560 0.209440 0.790560 O\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.040560 0.040560 0.459440 O\n0.790560 0.209440 0.209440 O\n0.209440 0.790560 0.790560 O\n0.790560 0.790560 0.209440 O\n",
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"elements": [
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"O"
],
"chemical_system": "O-Pt-Tl",
"density": 10.959836882771192,
"density_atomic": 0.07970076361623911,
"volume": 276.0324870402807,
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"formula_full": "Tl4 Pt4 O14",
"formula_reduced": "Tl2Pt2O7",
"formula_anonymous": "A2B2C7",
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"updated_at": "2021-11-28T01:34:24.390000Z",
"spacegroup": 227
},
{
"id": "mp-541389",
"created_at": "2022-09-04T14:39:46.998097Z",
"structure_string": "Rb10 Co4 O8\n1.0\n7.074718 -0.000488 0.081141\n2.963642 7.722333 4.419737\n0.008615 0.031503 9.717262\nRb Co O\n10 4 8\ndirect\n0.903412 0.833431 0.777292 Rb\n0.096588 0.166569 0.222708 Rb\n0.899701 0.437217 0.777483 Rb\n0.100299 0.562783 0.222517 Rb\n0.730928 0.049841 0.024071 Rb\n0.269072 0.950159 0.975929 Rb\n0.381150 0.355216 0.635724 Rb\n0.618850 0.644784 0.364276 Rb\n0.621445 0.165835 0.383490 Rb\n0.378555 0.834165 0.616510 Rb\n0.610036 0.581558 0.028590 Co\n0.389964 0.418442 0.971410 Co\n0.984985 0.791045 0.422716 Co\n0.015015 0.208955 0.577284 Co\n0.689711 0.735611 0.045084 O\n0.310289 0.264389 0.954916 O\n0.228961 0.208022 0.478845 O\n0.771039 0.791978 0.521155 O\n0.319568 0.639934 0.951635 O\n0.680432 0.360066 0.048365 O\n0.810374 0.202569 0.685979 O\n0.189626 0.797431 0.314021 O\n",
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"elements": [
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"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.8179728304463247,
"density_atomic": 0.04151589405663285,
"volume": 529.9175291754349,
"volume_molar": 14.505627054026705,
"formula_full": "Rb10 Co4 O8",
"formula_reduced": "Rb5(CoO2)2",
"formula_anonymous": "A2B4C5",
"energy": -106.09491564,
"energy_per_atom": -4.822496165454545,
"energy_above_hull": null,
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"energy_uncorrected": -94.04691564,
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"updated_at": "2021-11-28T01:34:24.390000Z",
"spacegroup": 2
},
{
"id": "mp-1183898",
"created_at": "2022-09-04T14:39:42.116668Z",
"structure_string": "Eu2 Cu1 Ir1\n1.0\n0.000000 3.538470 3.538470\n3.538470 0.000000 3.538470\n3.538470 3.538470 0.000000\nEu Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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],
"chemical_system": "Cu-Eu-Ir",
"density": 10.488680864091274,
"density_atomic": 0.04514227498537895,
"volume": 88.60873762555283,
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"formula_full": "Eu2 Cu1 Ir1",
"formula_reduced": "Eu2CuIr",
"formula_anonymous": "ABC2",
"energy": -34.39936609,
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"updated_at": "2021-11-28T01:34:24.386000Z",
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}
]
}