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{
"id": "jvasp-48200",
"created_at": "2022-09-04T14:37:58.414192Z",
"updated_at": "2022-09-04T14:37:58.414211Z",
"structure_string": "K2 Mn4 O8\n1.0\n0.000000 2.914189 -0.085175\n12.489280 0.000000 0.000000\n0.000000 -0.143297 -4.902727\nK Mn O\n2 4 8\ndirect\n-0.000002 0.250000 0.325235 K\n0.000001 0.750000 0.674766 K\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500015 0.418490 0.164426 O\n0.500015 0.081510 0.164426 O\n-0.000013 0.580733 0.335763 O\n-0.000013 0.919267 0.335763 O\n0.499985 0.918490 0.835574 O\n0.499985 0.581510 0.835574 O\n0.000012 0.419267 0.664238 O\n0.000012 0.080733 0.664238 O\n",
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{
"id": "jvasp-37383",
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"structure_string": "Sm2 Zn1 Ag1\n1.0\n-0.000001 3.656348 3.656349\n3.656351 0.000000 3.656348\n3.656352 3.656348 -0.000001\nSm Zn Ag\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500001 0.500000 0.500000 Sm\n0.750001 0.750000 0.750000 Zn\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
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{
"id": "jvasp-30237",
"created_at": "2022-09-04T14:37:58.450611Z",
"updated_at": "2022-09-04T14:37:58.450638Z",
"structure_string": "Mn1 Co2 O6\n1.0\n5.471189 -2.781628 -0.044526\n-0.000000 -1.474996 2.411519\n-3.057709 -3.863914 -2.363350\nMn Co O\n1 2 6\ndirect\n0.333333 0.333333 0.333333 Mn\n-0.000338 0.000168 0.997866 Co\n0.667004 0.666497 0.668801 Co\n0.020012 0.489995 0.231800 O\n0.344446 0.827777 0.561207 O\n0.685230 0.157384 0.896116 O\n0.322220 0.838890 0.105460 O\n0.646656 0.176672 0.434867 O\n0.981437 0.509281 0.770550 O\n",
"nsites": 9,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.9177476641948665,
"density_atomic": 0.09915829241958798,
"volume": 90.7639671921389,
"volume_molar": 6.073259848523138,
"formula_full": "Mn1 Co2 O6",
"formula_reduced": "Mn(CoO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 3.194782226819924,
"spacegroup": 12
},
{
"id": "jvasp-40216",
"created_at": "2022-09-04T14:37:58.455101Z",
"updated_at": "2022-09-04T14:37:58.455118Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n8.619524 -0.000000 0.000000\n0.000000 8.619524 0.000000\n-0.000000 -0.000000 9.064868\nCa Sn S\n8 4 16\ndirect\n0.260647 0.000000 0.250000 Ca\n0.739353 0.000000 0.750000 Ca\n0.000000 0.260647 0.500000 Ca\n0.000000 0.739353 0.000000 Ca\n0.239810 0.239810 0.875000 Ca\n0.760189 0.760189 0.375000 Ca\n0.760189 0.239810 0.125000 Ca\n0.239810 0.760189 0.625000 Ca\n0.500000 0.748874 0.000000 Sn\n0.500000 0.251126 0.500000 Sn\n0.748874 0.500000 0.750000 Sn\n0.251126 0.500000 0.250000 Sn\n0.456926 0.729099 0.276563 S\n0.543073 0.270901 0.776563 S\n0.270901 0.543073 -0.026563 S\n0.729099 0.456926 0.473437 S\n0.543073 0.729099 0.723437 S\n0.456926 0.270901 0.223437 S\n0.733417 0.933775 0.050332 S\n0.933775 0.733417 0.699668 S\n0.066225 0.733417 0.300332 S\n0.933775 0.266583 0.800332 S\n0.266583 0.933775 -0.050332 S\n0.733417 0.066225 0.449668 S\n0.270901 0.456926 0.526563 S\n0.066225 0.266583 0.199668 S\n0.266583 0.066225 0.550332 S\n0.729099 0.543073 0.026563 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sn",
"S"
],
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"density": 3.2262357637227668,
"density_atomic": 0.04157478198174147,
"volume": 673.4851913907053,
"volume_molar": 14.485080794037026,
"formula_full": "Ca8 Sn4 S16",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 91
},
{
"id": "jvasp-38494",
"created_at": "2022-09-04T14:37:58.485341Z",
"updated_at": "2022-09-04T14:37:58.485361Z",
"structure_string": "Pr1 Er1 Zn2\n1.0\n0.000000 3.612572 3.612572\n3.612572 -0.000000 3.612572\n3.612572 3.612572 -0.000000\nPr Er Zn\n1 1 2\ndirect\n0.749999 0.749999 0.749999 Pr\n0.250001 0.250001 0.250001 Er\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 4,
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"Er",
"Zn"
],
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"density": 7.730701451511377,
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"volume": 94.29301668611394,
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"formula_full": "Pr1 Er1 Zn2",
"formula_reduced": "PrErZn2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-37664",
"created_at": "2022-09-04T14:37:58.442712Z",
"updated_at": "2022-09-04T14:37:58.442730Z",
"structure_string": "Y1 Er1 Tl2\n1.0\n0.000000 3.760092 3.760092\n3.760092 0.000000 3.760092\n3.760092 3.760092 0.000000\nY Er Tl\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Y\n0.250000 0.250000 0.250000 Er\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n",
"nsites": 4,
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"Er",
"Tl"
],
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"density": 10.384858014683576,
"density_atomic": 0.03762136789207418,
"volume": 106.32255614614942,
"volume_molar": 16.007234976877875,
"formula_full": "Y1 Er1 Tl2",
"formula_reduced": "YErTl2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-41241",
"created_at": "2022-09-04T14:37:58.443981Z",
"updated_at": "2022-09-04T14:37:58.444003Z",
"structure_string": "Hf1 Sc1 Ir2\n1.0\n0.000000 3.253435 3.253435\n3.253435 -0.000000 3.253435\n3.253435 3.253435 0.000000\nHf Sc Ir\n1 1 2\ndirect\n0.249999 0.249999 0.249999 Hf\n0.749999 0.749999 0.749999 Sc\n0.000000 0.000000 0.000000 Ir\n0.499999 0.499999 0.499999 Ir\n",
"nsites": 4,
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"Sc",
"Ir"
],
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"density": 14.655832417955601,
"density_atomic": 0.0580769221447149,
"volume": 68.87417329094818,
"volume_molar": 10.36924915716806,
"formula_full": "Hf1 Sc1 Ir2",
"formula_reduced": "HfScIr2",
"formula_anonymous": "ABC2",
"energy_above_hull": 4.0624726125,
"spacegroup": 225
},
{
"id": "jvasp-109338",
"created_at": "2022-09-04T14:37:58.611660Z",
"updated_at": "2022-09-04T14:37:58.611680Z",
"structure_string": "Na2 Sn1 Hg1\n1.0\n4.474566 -0.000000 2.583392\n1.491522 4.218662 2.583392\n-0.000000 -0.000000 5.166784\nNa Sn Hg\n2 1 1\ndirect\n0.750000 0.750000 0.749999 Na\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
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"elements": [
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"Sn",
"Hg"
],
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"density": 6.219113568401945,
"density_atomic": 0.04101229154190174,
"volume": 97.53173620921062,
"volume_molar": 14.68374610047638,
"formula_full": "Na2 Sn1 Hg1",
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"spacegroup": 216
},
{
"id": "jvasp-4412",
"created_at": "2022-09-04T14:37:58.611492Z",
"updated_at": "2022-09-04T14:37:58.611508Z",
"structure_string": "Cu1 Ag1 Te2\n1.0\n3.181864 0.000000 0.000000\n0.000000 4.230501 0.000000\n0.000000 0.000000 7.357583\nCu Ag Te\n1 1 2\ndirect\n0.499999 0.000000 0.567673 Cu\n0.000000 0.500000 0.443498 Ag\n0.000000 0.000000 0.203778 Te\n0.499999 0.500000 0.785050 Te\n",
"nsites": 4,
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"Ag",
"Te"
],
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"density_atomic": 0.040387912460877196,
"volume": 99.0395332730976,
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"formula_full": "Cu1 Ag1 Te2",
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"formula_anonymous": "ABC2",
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"spacegroup": 25
},
{
"id": "jvasp-35175",
"created_at": "2022-09-04T14:37:58.637618Z",
"updated_at": "2022-09-04T14:37:58.637640Z",
"structure_string": "Mg8 Si4 O16\n1.0\n5.076796 0.006411 0.002084\n-1.745306 5.489846 0.000917\n-1.585459 -0.886856 9.834503\nMg Si O\n8 4 16\ndirect\n0.012685 0.315527 0.888471 Mg\n0.974200 0.986685 0.079496 Mg\n0.992755 0.267170 0.340922 Mg\n0.493461 0.151104 0.483983 Mg\n0.447403 0.851106 0.205850 Mg\n0.994156 0.035054 0.627051 Mg\n0.539486 0.451110 0.762118 Mg\n0.493454 0.651107 0.483985 Mg\n0.611842 0.399859 0.089437 Si\n0.375047 0.902362 0.878534 Si\n0.984200 0.756067 0.354621 Si\n0.002705 0.546158 0.613352 Si\n0.759528 0.939062 0.414295 O\n0.716456 0.978292 0.904451 O\n0.227375 0.363163 0.553678 O\n0.782653 0.479859 0.433860 O\n0.250529 0.838240 0.017703 O\n0.204253 0.822364 0.534112 O\n0.207420 0.602002 0.311545 O\n0.199577 0.028871 0.304767 O\n0.787327 0.273351 0.663206 O\n0.262246 0.112663 0.798747 O\n0.736364 0.463983 0.950268 O\n0.240799 0.625615 0.775851 O\n0.779483 0.700222 0.656426 O\n0.724651 0.189559 0.169226 O\n0.746101 0.676609 0.192121 O\n0.270440 0.323931 0.063521 O\n",
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"elements": [
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],
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"volume": 274.23126751085124,
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"formula_full": "Mg8 Si4 O16",
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"spacegroup": 2
},
{
"id": "jvasp-24261",
"created_at": "2022-09-04T14:37:59.079453Z",
"updated_at": "2022-09-04T14:37:59.079480Z",
"structure_string": "Rb4 Mo6 O20\n1.0\n8.088529 0.000000 0.000000\n-4.044265 7.019632 -1.043394\n0.000000 -0.002111 9.223810\nRb Mo O\n4 6 20\ndirect\n0.769777 0.365342 0.156627 Rb\n0.404435 0.634658 0.343373 Rb\n0.230222 0.634658 0.843373 Rb\n0.595564 0.365342 0.656627 Rb\n0.293677 0.000000 0.250000 Mo\n0.817631 0.783482 0.977579 Mo\n0.706324 0.000000 0.750000 Mo\n0.182369 0.216518 0.022421 Mo\n0.965851 0.783482 0.477579 Mo\n0.034149 0.216518 0.522421 Mo\n0.949338 0.282479 0.382757 O\n0.478969 0.104305 0.384025 O\n0.374663 0.895695 0.115976 O\n0.856544 0.595953 0.917313 O\n0.260591 0.404047 0.582688 O\n0.143456 0.404047 0.082688 O\n0.739408 0.595952 0.417313 O\n0.666858 0.717521 0.117244 O\n0.333142 0.282479 0.882756 O\n0.891618 0.949709 0.592214 O\n0.058090 0.949709 0.092214 O\n0.108381 0.050291 0.407786 O\n0.941910 0.050291 0.907786 O\n0.625336 0.104305 0.884025 O\n0.648866 0.759690 0.818588 O\n0.889177 0.240310 0.681413 O\n0.351133 0.240310 0.181413 O\n0.110823 0.759690 0.318588 O\n0.050662 0.717521 0.617244 O\n0.521031 0.895695 0.615976 O\n",
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"elements": [
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],
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"density": 3.9238695261031262,
"density_atomic": 0.05728511489518597,
"volume": 523.6962525935527,
"volume_molar": 10.51257516200963,
"formula_full": "Rb4 Mo6 O20",
"formula_reduced": "Rb2Mo3O10",
"formula_anonymous": "A2B3C10",
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"spacegroup": 15
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{
"id": "jvasp-36914",
"created_at": "2022-09-04T14:37:59.223572Z",
"updated_at": "2022-09-04T14:37:59.223589Z",
"structure_string": "Rb1 Ca1 I3\n1.0\n6.091662 0.000151 0.005232\n-0.001423 6.091045 0.002334\n-0.005044 -0.003444 6.091051\nRb Ca I\n1 1 3\ndirect\n0.001490 0.001653 0.998065 Rb\n0.513583 0.499804 0.497891 Ca\n0.515492 -0.000272 0.498062 I\n0.013941 0.499418 0.498050 I\n0.515499 0.499398 0.997929 I\n",
"nsites": 5,
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],
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"volume": 226.0061450282662,
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"formula_full": "Rb1 Ca1 I3",
"formula_reduced": "RbCaI3",
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"spacegroup": 99
}
]
}