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{
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{
"id": "jvasp-103358",
"created_at": "2022-09-04T14:37:12.725262Z",
"updated_at": "2022-09-04T14:37:12.725282Z",
"structure_string": "Pb4 Br2 O2 F2\n1.0\n7.084853 0.032862 0.000000\n-4.690223 5.310181 -0.000000\n-0.000000 -0.000000 5.860352\nPb Br O F\n4 2 2 2\ndirect\n0.399671 0.600329 0.221049 Pb\n0.600329 0.399671 0.778950 Pb\n0.100329 0.899671 0.221049 Pb\n0.899670 0.100329 0.778950 Pb\n0.750000 0.250000 0.233882 Br\n0.250000 0.750000 0.766118 Br\n0.250000 0.250000 0.000000 O\n0.750000 0.750000 0.000000 O\n0.250000 0.250000 0.500000 F\n0.750000 0.750000 0.500000 F\n",
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{
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{
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"structure_string": "Be1 Hg1 Br1\n1.0\n1.769792 -3.065370 0.000000\n1.769792 3.065370 -0.000000\n0.000000 0.000000 5.968689\nBe Hg Br\n1 1 1\ndirect\n0.000000 0.000000 0.991337 Be\n0.666666 0.333332 0.244566 Hg\n0.333332 0.666666 0.764098 Br\n",
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{
"id": "jvasp-93801",
"created_at": "2022-09-04T14:36:13.986272Z",
"updated_at": "2022-09-04T14:36:13.986298Z",
"structure_string": "Hg6\n1.0\n-5.569097 0.000000 2.448521\n0.346133 0.000000 -5.572491\n0.000000 -5.628574 0.000000\nHg\n6\ndirect\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.666631 0.333296 0.999758 Hg\n0.333369 0.166705 0.499758 Hg\n0.333370 0.666705 0.000242 Hg\n0.666632 0.833296 0.500241 Hg\n",
"nsites": 6,
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"formula_full": "Hg6",
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"energy_above_hull": 0.2423646000000001,
"spacegroup": 139
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{
"id": "jvasp-47301",
"created_at": "2022-09-04T14:38:07.266379Z",
"updated_at": "2022-09-04T14:38:07.266401Z",
"structure_string": "Li2 V2 F12\n1.0\n4.750979 0.000000 0.000000\n-0.000000 4.750979 0.000000\n0.000000 0.000000 8.569181\nLi V F\n2 2 12\ndirect\n0.000000 0.000000 0.350587 Li\n0.500000 0.500000 0.850587 Li\n0.000000 0.000000 0.995435 V\n0.500000 0.500000 0.495435 V\n0.180777 0.819224 0.151760 F\n0.198003 0.801997 0.853299 F\n0.230798 0.769202 0.489494 F\n0.269202 0.269202 0.989494 F\n0.301997 0.301997 0.353299 F\n0.319224 0.319224 0.651760 F\n0.698003 0.698003 0.353299 F\n0.680777 0.680777 0.651760 F\n0.730798 0.730798 0.989494 F\n0.769202 0.230798 0.489494 F\n0.819224 0.180777 0.151760 F\n0.801997 0.198003 0.853299 F\n",
"nsites": 16,
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"elements": [
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"density": 2.951080176160752,
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"volume": 193.42185219344492,
"volume_molar": 7.28008512480525,
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"spacegroup": 102
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{
"id": "jvasp-61405",
"created_at": "2022-09-04T14:36:13.218424Z",
"updated_at": "2022-09-04T14:36:13.218449Z",
"structure_string": "Ca4 Al8 Cl32\n1.0\n-5.667272 5.667272 9.674580\n5.667272 -5.667272 9.674580\n5.667272 5.667272 -9.674580\nCa Al Cl\n4 8 32\ndirect\n0.375000 0.625000 0.250000 Ca\n0.875000 0.125000 0.250000 Ca\n0.125000 0.875000 0.750000 Ca\n0.625000 0.375000 0.750000 Ca\n0.250000 0.774509 0.024509 Al\n0.750000 0.725491 0.475491 Al\n0.225491 0.250000 0.975491 Al\n0.774509 0.750000 0.024509 Al\n0.750000 0.225491 0.975491 Al\n0.250000 0.274509 0.524509 Al\n0.274509 0.750000 0.524509 Al\n0.725491 0.250000 0.475491 Al\n0.131515 0.099031 0.714416 Cl\n0.368485 0.582902 0.467516 Cl\n0.400969 0.368485 0.785583 Cl\n0.582901 0.115386 0.714416 Cl\n0.384614 0.917098 0.785583 Cl\n0.099031 0.384614 0.467516 Cl\n0.615385 0.082902 0.214416 Cl\n0.884614 0.599031 0.967516 Cl\n0.631515 0.417098 0.532484 Cl\n0.599031 0.631515 0.214416 Cl\n0.417098 0.884614 0.285584 Cl\n0.115386 0.400969 0.032484 Cl\n0.868485 0.900969 0.285584 Cl\n0.917098 0.131515 0.032484 Cl\n0.309301 0.751620 0.882495 Cl\n0.748380 0.190699 0.617505 Cl\n0.751620 0.869125 0.942318 Cl\n0.926806 0.309301 0.557681 Cl\n0.190699 0.573194 0.942318 Cl\n0.630875 0.748380 0.557681 Cl\n0.900969 0.615386 0.532484 Cl\n0.573194 0.630875 0.882495 Cl\n0.690699 0.248380 0.117505 Cl\n0.130875 0.073194 0.382495 Cl\n0.248380 0.130875 0.057681 Cl\n0.073194 0.690699 0.442319 Cl\n0.809301 0.426806 0.057681 Cl\n0.369125 0.251620 0.442319 Cl\n0.251620 0.809301 0.382495 Cl\n0.426806 0.369125 0.117505 Cl\n0.869125 0.926806 0.617505 Cl\n0.082902 0.868485 0.967516 Cl\n",
"nsites": 44,
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"elements": [
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],
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"density": 2.018253389514176,
"density_atomic": 0.03540074900449885,
"volume": 1242.9115551879518,
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"formula_full": "Ca4 Al8 Cl32",
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"formula_anonymous": "AB2C8",
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{
"id": "jvasp-43505",
"created_at": "2022-09-04T14:37:18.823051Z",
"updated_at": "2022-09-04T14:37:18.823083Z",
"structure_string": "Li2 Fe2 F8\n1.0\n0.000000 5.401372 0.000000\n-7.365513 2.700687 0.495832\n-3.455654 0.000000 3.948767\nLi Fe F\n2 2 8\ndirect\n0.500000 0.499999 0.500000 Li\n0.000000 0.500000 -0.000000 Li\n0.820051 -0.000001 0.750001 Fe\n0.179949 -0.000000 0.250000 Fe\n0.989768 0.810204 0.610307 F\n0.524278 0.717714 0.587646 F\n0.200029 0.810204 0.110306 F\n0.758007 0.717715 0.087646 F\n0.241994 0.282284 0.912355 F\n0.799972 0.189795 0.889694 F\n0.475723 0.282285 0.412354 F\n0.010233 0.189795 0.389694 F\n",
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"elements": [
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"density": 3.117494628081663,
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"volume": 147.84241591064244,
"volume_molar": 7.419398657602938,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
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"spacegroup": 15
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{
"id": "jvasp-79548",
"created_at": "2022-09-04T14:37:51.517317Z",
"updated_at": "2022-09-04T14:37:51.517337Z",
"structure_string": "S4\n1.0\n0.000000 -0.000000 3.012958\n5.554784 -0.000000 0.000000\n0.000000 5.554784 0.000000\nS\n4\ndirect\n0.750001 0.379407 0.879347 S\n0.750001 0.620593 0.120652 S\n0.250000 0.879347 0.620593 S\n0.250000 0.120652 0.379407 S\n",
"nsites": 4,
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{
"id": "jvasp-43684",
"created_at": "2022-09-04T14:37:58.981157Z",
"updated_at": "2022-09-04T14:37:58.981170Z",
"structure_string": "Li2 Fe2 F8\n1.0\n-3.165286 3.165286 3.364271\n3.165286 -3.165286 3.364271\n3.165286 3.165286 -3.364271\nLi Fe F\n2 2 8\ndirect\n0.625000 0.375000 0.250000 Li\n0.375000 0.625001 0.750001 Li\n0.875001 0.125000 0.750001 Fe\n0.125000 0.875001 0.250000 Fe\n0.814150 0.357882 0.043732 F\n0.229583 0.185850 0.043732 F\n0.642119 0.185850 0.456269 F\n0.814150 0.770417 0.456269 F\n0.185850 0.229583 0.543733 F\n0.770418 0.814151 0.956269 F\n0.357882 0.814151 0.543733 F\n0.185850 0.642119 0.956269 F\n",
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{
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"created_at": "2022-09-04T14:37:53.828111Z",
"updated_at": "2022-09-04T14:37:53.828126Z",
"structure_string": "Hg1\n1.0\n3.621132 -0.000000 1.810635\n1.810566 2.635248 0.905318\n0.632012 -0.000000 3.262337\nHg\n1\ndirect\n0.000000 0.000000 0.000000 Hg\n",
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{
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"created_at": "2022-09-04T14:38:09.170105Z",
"updated_at": "2022-09-04T14:38:09.170131Z",
"structure_string": "Li1 V1 F6\n1.0\n-5.385803 0.000000 -0.000000\n-2.692902 1.554747 -4.397489\n0.000000 -3.109494 -4.397489\nLi V F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.000001 0.500000 V\n0.736716 0.526567 0.736716 F\n0.736716 0.000001 0.736716 F\n0.736716 0.000000 0.263283 F\n0.263282 0.473434 0.263283 F\n0.263283 0.000001 0.736716 F\n0.263283 0.000000 0.263283 F\n",
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{
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"created_at": "2022-09-04T14:38:50.029123Z",
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"structure_string": "Ba2 Te1\n1.0\n6.448527 0.850841 -2.296102\n-2.270795 -5.193760 -3.678309\n0.099947 -3.290716 -7.826255\nBa Te\n2 1\ndirect\n0.584239 0.366554 0.245863 Ba\n0.321853 0.076215 0.008253 Ba\n0.042381 0.240788 0.287638 Te\n",
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