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{
"id": "jvasp-12218",
"created_at": "2022-09-04T14:38:11.701985Z",
"updated_at": "2022-09-04T14:38:11.702011Z",
"structure_string": "Ag4 Mo2 O8\n1.0\n5.716499 0.000000 3.300423\n1.905499 5.389567 3.300423\n0.000000 -0.000000 6.600845\nAg Mo O\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Ag\n0.500000 0.500000 -0.000001 Ag\n-0.000000 0.500000 0.500000 Ag\n0.500000 -0.000000 0.500000 Ag\n0.875000 0.875000 0.875000 Mo\n0.125000 0.125000 0.125000 Mo\n0.235760 0.792718 0.235760 O\n0.764240 0.764240 0.764239 O\n0.235760 0.235761 0.235760 O\n0.764240 0.764240 0.207281 O\n0.207282 0.764240 0.764240 O\n0.764240 0.207282 0.764240 O\n0.792718 0.235761 0.235760 O\n0.235760 0.235761 0.792718 O\n",
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{
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"created_at": "2022-09-04T14:37:11.887216Z",
"updated_at": "2022-09-04T14:37:11.887228Z",
"structure_string": "Ba6 Mn2 N6\n1.0\n4.070851 -7.050921 0.000000\n4.070851 7.050920 0.000000\n0.000000 0.000000 5.553331\nBa Mn N\n6 2 6\ndirect\n0.911630 0.637916 0.750000 Ba\n0.273714 0.911630 0.250000 Ba\n0.637916 0.726286 0.250000 Ba\n0.362083 0.273714 0.750000 Ba\n0.726286 0.088370 0.750000 Ba\n0.088370 0.362083 0.250000 Ba\n0.666667 0.333333 0.250000 Mn\n0.333333 0.666667 0.750000 Mn\n0.317151 0.869784 0.750000 N\n0.447367 0.317151 0.250000 N\n0.869784 0.552633 0.250000 N\n0.130215 0.447367 0.750000 N\n0.552633 0.682849 0.750000 N\n0.682849 0.130215 0.250000 N\n",
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"density_atomic": 0.043915057466412416,
"volume": 318.79726015860575,
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"formula_full": "Ba6 Mn2 N6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-10171",
"created_at": "2022-09-04T14:37:07.190302Z",
"updated_at": "2022-09-04T14:37:07.190323Z",
"structure_string": "Zn2 Bi4 O8\n1.0\n3.539047 -0.023707 -0.017502\n-1.728201 6.123957 0.106970\n-1.735892 -2.270444 9.969307\nZn Bi O\n2 4 8\ndirect\n0.359609 0.733558 0.239036 Zn\n0.620831 0.233377 0.739083 Zn\n0.666182 0.289355 0.076544 Bi\n0.707507 0.789255 0.576458 Bi\n0.272942 0.177687 0.401659 Bi\n0.314265 0.677582 0.901568 Bi\n0.679013 0.554315 0.762860 O\n0.646210 0.054510 0.262928 O\n0.334232 0.912426 0.715186 O\n0.301435 0.412623 0.215255 O\n0.107052 0.318439 0.904388 O\n0.123703 0.818520 0.404365 O\n0.873406 0.648498 0.073726 O\n0.856743 0.148416 0.573750 O\n",
"nsites": 14,
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"elements": [
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"density": 8.405649183518793,
"density_atomic": 0.06473531636315154,
"volume": 216.26525962216573,
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"formula_full": "Zn2 Bi4 O8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4128589999999996,
"spacegroup": 15
},
{
"id": "jvasp-51478",
"created_at": "2022-09-04T14:37:30.270353Z",
"updated_at": "2022-09-04T14:37:30.270380Z",
"structure_string": "Pb6 O8\n1.0\n3.489794 -0.000653 -0.002405\n0.001844 6.801772 -0.002829\n0.005931 0.004512 10.042192\nPb O\n6 8\ndirect\n0.499812 0.520808 0.688796 Pb\n0.499899 0.979206 0.188783 Pb\n-0.000035 0.499995 0.000005 Pb\n0.500188 0.020808 0.811201 Pb\n0.500106 0.479206 0.311221 Pb\n0.000028 -0.000008 0.499992 Pb\n0.499943 0.668988 0.912663 O\n0.499994 0.331003 0.087347 O\n0.500026 0.830998 0.412653 O\n0.500022 0.168993 0.587334 O\n0.000010 0.646677 0.194155 O\n0.000116 0.853327 0.694149 O\n-0.000059 0.146672 0.305844 O\n-0.000061 0.353323 0.805853 O\n",
"nsites": 14,
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"elements": [
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"density": 9.552074909997607,
"density_atomic": 0.05873234937602506,
"volume": 238.36948715208206,
"volume_molar": 10.253532889420356,
"formula_full": "Pb6 O8",
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"formula_anonymous": "A3B4",
"energy_above_hull": 1.5292780657142857,
"spacegroup": 55
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{
"id": "jvasp-9964",
"created_at": "2022-09-04T14:37:17.375524Z",
"updated_at": "2022-09-04T14:37:17.375542Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n3.082061 0.000000 0.000000\n-1.541031 4.850193 -0.000000\n-0.000000 -0.000000 9.765646\nCa Fe O\n2 4 8\ndirect\n0.387240 0.774480 0.750000 Ca\n0.612760 0.225520 0.250000 Ca\n0.870502 0.741005 0.066188 Fe\n0.129498 0.258994 0.933812 Fe\n0.870502 0.741005 0.433812 Fe\n0.129498 0.258994 0.566188 Fe\n0.227831 0.455663 0.394585 O\n0.772168 0.544337 0.605415 O\n0.772168 0.544337 0.894586 O\n0.227831 0.455663 0.105415 O\n0.931353 0.862706 0.250000 O\n0.068647 0.137293 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
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"density": 4.908627438317434,
"density_atomic": 0.09590181088882048,
"volume": 145.98264485568765,
"volume_molar": 6.279485970271721,
"formula_full": "Ca2 Fe4 O8",
"formula_reduced": "Ca(FeO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-54875",
"created_at": "2022-09-04T14:37:07.270473Z",
"updated_at": "2022-09-04T14:37:07.270482Z",
"structure_string": "Li4 Nd4 Si6\n1.0\n4.296326 -0.000000 -1.021516\n0.000000 6.823906 0.000000\n-0.002697 0.000000 9.534235\nLi Nd Si\n4 4 6\ndirect\n0.188553 0.061380 0.377106 Li\n0.188553 0.438620 0.377106 Li\n0.811448 0.938620 0.622894 Li\n0.811448 0.561381 0.622894 Li\n0.341650 0.250000 0.683303 Nd\n0.658350 0.750000 0.316697 Nd\n0.552071 0.250000 0.104140 Nd\n0.447930 0.750000 0.895860 Nd\n0.719945 0.250000 0.439888 Si\n0.280055 0.750000 0.560112 Si\n0.058499 0.926458 0.117000 Si\n0.941501 0.073542 0.883000 Si\n0.941501 0.426458 0.883000 Si\n0.058499 0.573543 0.117000 Si\n",
"nsites": 14,
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"elements": [
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"Nd",
"Si"
],
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"density": 4.593876471728838,
"density_atomic": 0.050088858070739685,
"volume": 279.5032775598123,
"volume_molar": 12.022914859618137,
"formula_full": "Li4 Nd4 Si6",
"formula_reduced": "Li2Nd2Si3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.2026912571428565,
"spacegroup": 63
},
{
"id": "jvasp-10362",
"created_at": "2022-09-04T14:37:17.590135Z",
"updated_at": "2022-09-04T14:37:17.590153Z",
"structure_string": "Mo4 O10\n1.0\n11.906628 0.000000 0.000000\n0.000000 5.022069 -1.909168\n0.000000 -0.000000 3.818337\nMo O\n4 10\ndirect\n0.149433 0.882207 0.941103 Mo\n0.350567 0.117793 0.558898 Mo\n0.649433 0.117793 0.558898 Mo\n0.850567 0.882207 0.941103 Mo\n0.000000 -0.000805 -0.000401 O\n0.134291 0.549821 0.774911 O\n0.186009 0.978041 0.489020 O\n0.313991 0.021957 0.010979 O\n0.365709 0.450179 0.725090 O\n0.500000 0.000805 0.500402 O\n0.634291 0.450179 0.725090 O\n0.865709 0.549821 0.774911 O\n0.686009 0.021957 0.010979 O\n0.813991 0.978041 0.489020 O\n",
"nsites": 14,
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"elements": [
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"density": 3.9546299024380267,
"density_atomic": 0.06131720062414935,
"volume": 228.3209255721664,
"volume_molar": 9.821291087493355,
"formula_full": "Mo4 O10",
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"formula_anonymous": "A2B5",
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"spacegroup": 63
},
{
"id": "jvasp-11561",
"created_at": "2022-09-04T14:37:17.234278Z",
"updated_at": "2022-09-04T14:37:17.234305Z",
"structure_string": "Mg2 Ti2 F10\n1.0\n4.968637 0.063887 -1.861391\n-2.029381 4.851327 -0.708836\n-0.084894 -0.060101 7.453574\nMg Ti F\n2 2 10\ndirect\n0.277668 0.527668 0.750000 Mg\n0.722334 0.472334 0.250000 Mg\n0.000000 0.000000 0.000000 Ti\n0.500001 0.000000 0.500000 Ti\n0.386200 0.136200 0.250000 F\n0.613802 0.863802 0.750000 F\n0.573644 0.716406 0.363833 F\n0.852571 0.209809 0.136167 F\n0.760776 0.669768 0.047977 F\n0.121791 0.712798 0.452023 F\n0.239227 0.330233 0.952023 F\n0.878211 0.287203 0.547977 F\n0.147431 0.790192 0.863833 F\n0.426359 0.283596 0.636167 F\n",
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"density_atomic": 0.07802509951835075,
"volume": 179.42944112115276,
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"formula_full": "Mg2 Ti2 F10",
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"formula_anonymous": "ABC5",
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"spacegroup": 15
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{
"id": "jvasp-10231",
"created_at": "2022-09-04T14:37:06.200982Z",
"updated_at": "2022-09-04T14:37:06.200992Z",
"structure_string": "K2 Na4 B2 O6\n1.0\n5.582349 0.000000 0.000000\n0.000000 5.611800 0.000000\n0.000000 0.000000 6.006990\nK Na B O\n2 4 2 6\ndirect\n0.918858 0.500000 0.000000 K\n0.081142 0.000000 0.500000 K\n0.373870 0.500000 0.270242 Na\n0.373870 0.500000 0.729758 Na\n0.626131 0.000000 0.229758 Na\n0.626131 0.000000 0.770242 Na\n0.796537 0.500000 0.500000 B\n0.203463 0.000000 0.000000 B\n0.665460 0.287069 0.500000 O\n0.334541 0.212931 0.000000 O\n0.044813 0.500000 0.500000 O\n0.955188 0.000000 0.000000 O\n0.334541 0.787069 0.000000 O\n0.665460 0.712931 0.500000 O\n",
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],
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"density": 2.53936242573794,
"density_atomic": 0.07439640629722022,
"volume": 188.18113262176618,
"volume_molar": 8.094666207317886,
"formula_full": "K2 Na4 B2 O6",
"formula_reduced": "KNa2BO3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 59
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{
"id": "jvasp-11648",
"created_at": "2022-09-04T14:37:07.186115Z",
"updated_at": "2022-09-04T14:37:07.186138Z",
"structure_string": "Al2 Ni4 O8\n1.0\n5.748562 -0.024022 -0.024721\n-0.026222 5.748532 0.024207\n-2.878403 -2.844617 4.082636\nAl Ni O\n2 4 8\ndirect\n0.000000 0.500000 0.000000 Al\n0.500001 0.500000 0.500001 Al\n0.374969 0.124962 0.750004 Ni\n0.625033 0.875038 0.249998 Ni\n0.000001 0.500000 0.500001 Ni\n0.000000 0.000000 0.000000 Ni\n0.755143 0.736574 0.518537 O\n0.218035 0.736607 0.981461 O\n0.758222 0.727512 0.969316 O\n0.244858 0.263426 0.481465 O\n0.241800 0.711093 0.469315 O\n0.781966 0.263393 0.018541 O\n0.758201 0.288908 0.530686 O\n0.241780 0.272488 0.030686 O\n",
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"volume": 134.89799634154386,
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"formula_full": "Al2 Ni4 O8",
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{
"id": "jvasp-11293",
"created_at": "2022-09-04T14:37:06.382432Z",
"updated_at": "2022-09-04T14:37:06.382464Z",
"structure_string": "Mg2 Co4 O8\n1.0\n2.858680 0.000321 -0.000002\n1.428514 6.916558 0.013897\n1.429257 1.021879 6.823995\nMg Co O\n2 4 8\ndirect\n0.670151 0.799160 0.853432 Mg\n0.329341 0.168833 0.165343 Mg\n0.367852 0.437457 0.819716 Co\n0.855094 0.796947 0.485748 Co\n0.144407 0.171026 0.533024 Co\n0.631642 0.530522 0.199059 Co\n0.134956 0.392540 0.330407 O\n0.538935 0.222738 0.692256 O\n0.460563 0.745232 0.326524 O\n0.864535 0.575442 0.688372 O\n0.835523 0.319042 0.002775 O\n0.217335 0.902397 0.655812 O\n0.163971 0.648942 0.015996 O\n0.782169 0.065580 0.362953 O\n",
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"formula_full": "Mg2 Co4 O8",
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"spacegroup": 12
},
{
"id": "jvasp-11800",
"created_at": "2022-09-04T14:37:07.370685Z",
"updated_at": "2022-09-04T14:37:07.370716Z",
"structure_string": "Ba1 Mn1 V2 Ag2 O8\n1.0\n2.775925 -4.808043 -0.000000\n2.775925 4.808043 0.000000\n0.000000 -0.000000 7.326711\nBa Mn V Ag O\n1 1 2 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mn\n0.333332 0.666666 0.251640 V\n0.666666 0.333332 0.748359 V\n0.666666 0.333332 0.312215 Ag\n0.333332 0.666666 0.687785 Ag\n0.333332 0.666666 0.019163 O\n0.666666 0.333332 0.980837 O\n0.079995 0.749359 0.323598 O\n0.669363 0.920003 0.323598 O\n0.250640 0.330635 0.323598 O\n0.920003 0.250640 0.676402 O\n0.749358 0.669363 0.676402 O\n0.330635 0.079995 0.676402 O\n",
"nsites": 14,
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"volume": 195.5758057398228,
"volume_molar": 8.41275022439735,
"formula_full": "Ba1 Mn1 V2 Ag2 O8",
"formula_reduced": "BaMnV2(AgO4)2",
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}
]
}