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"results": [
{
"id": "jvasp-42830",
"created_at": "2022-09-04T14:36:15.101213Z",
"updated_at": "2022-09-04T14:36:15.101239Z",
"structure_string": "Mn4 O2 F6\n1.0\n4.772418 -0.114871 0.000000\n-0.114871 4.772418 0.000000\n0.000000 0.000000 6.312845\nMn O F\n4 2 6\ndirect\n0.962793 0.962793 0.000000 Mn\n0.037207 0.037207 0.500000 Mn\n0.500000 0.500000 0.250000 Mn\n0.500000 0.500000 0.750001 Mn\n0.329928 0.329928 0.500000 O\n0.670072 0.670072 0.000000 O\n0.202009 0.797992 0.250000 F\n0.202009 0.797992 0.750001 F\n0.276217 0.276217 0.000000 F\n0.723783 0.723783 0.500000 F\n0.797992 0.202009 0.250000 F\n0.797992 0.202009 0.750001 F\n",
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{
"id": "jvasp-42758",
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"updated_at": "2022-09-04T14:36:07.393945Z",
"structure_string": "Na8 Co4 O12\n1.0\n5.364022 0.000000 0.000000\n-2.682011 5.229156 -0.000000\n0.000000 0.000000 11.163544\nNa Co O\n8 4 12\ndirect\n0.039602 0.079205 0.145203 Na\n0.367267 0.734534 0.076752 Na\n0.132733 0.265467 0.576751 Na\n0.460398 0.920796 0.645202 Na\n0.539602 0.079205 0.354797 Na\n0.867267 0.734534 0.423248 Na\n0.960398 0.920796 0.854797 Na\n0.632733 0.265467 0.923248 Na\n0.744325 0.488652 0.156256 Co\n0.755674 0.511348 0.656256 Co\n0.244326 0.488652 0.343744 Co\n0.255675 0.511348 0.843743 Co\n0.656279 0.312559 0.531852 O\n0.049742 0.599485 0.250000 O\n0.343721 0.687442 0.468147 O\n0.077053 0.154106 0.356565 O\n0.156280 0.312559 0.968147 O\n0.422947 0.845894 0.856565 O\n0.549742 0.599485 0.250000 O\n0.450258 0.400516 0.750000 O\n0.843721 0.687442 0.031852 O\n0.922947 0.845894 0.643435 O\n0.577053 0.154106 0.143435 O\n0.950258 0.400516 0.750000 O\n",
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{
"id": "jvasp-10251",
"created_at": "2022-09-04T14:38:10.951033Z",
"updated_at": "2022-09-04T14:38:10.951065Z",
"structure_string": "K4 S2 O6\n1.0\n2.982046 -5.165055 -0.000000\n2.982046 5.165055 -0.000000\n0.000000 0.000000 6.895519\nK S O\n4 2 6\ndirect\n0.666668 0.333334 0.672309 K\n0.333334 0.666668 0.327691 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.666668 0.333334 0.175933 S\n0.333334 0.666668 0.824067 S\n0.197239 0.394478 0.733767 O\n0.605524 0.802763 0.733767 O\n0.197239 0.802762 0.733767 O\n0.802762 0.197239 0.266233 O\n0.802763 0.605524 0.266233 O\n0.394478 0.197239 0.266233 O\n",
"nsites": 12,
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"density": 2.4743632778110727,
"density_atomic": 0.05649304733925882,
"volume": 212.4155195228921,
"volume_molar": 10.65996798479487,
"formula_full": "K4 S2 O6",
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"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-34700",
"created_at": "2022-09-04T14:38:12.174139Z",
"updated_at": "2022-09-04T14:38:12.174167Z",
"structure_string": "Na8 Pt4 O12\n1.0\n5.469389 -0.001368 -0.463668\n-2.793728 4.702054 -0.463668\n-0.021160 -0.037173 10.706085\nNa Pt O\n8 4 12\ndirect\n0.084707 0.915292 0.750000 Na\n0.159231 0.318739 -0.000085 Na\n0.915292 0.084707 0.250000 Na\n0.681260 0.840768 0.500085 Na\n0.840768 0.681260 0.000085 Na\n0.500000 -0.000000 -0.000000 Na\n0.318739 0.159232 0.499915 Na\n-0.000000 0.500000 0.500000 Na\n0.750530 0.249470 0.750000 Pt\n0.417463 0.582537 0.750000 Pt\n0.249469 0.750530 0.250000 Pt\n0.582536 0.417463 0.250000 Pt\n0.048979 0.240178 0.645026 O\n0.311870 0.480275 0.355023 O\n0.590787 0.119525 0.355142 O\n0.480275 0.311870 0.855023 O\n0.688130 0.519724 0.644977 O\n0.119525 0.590787 0.855142 O\n0.880474 0.409213 0.144858 O\n0.759822 0.951020 0.854975 O\n0.409213 0.880474 0.644858 O\n0.951020 0.759822 0.354974 O\n0.240177 0.048979 0.145025 O\n0.519724 0.688129 0.144977 O\n",
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"elements": [
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"density": 6.979185089243833,
"density_atomic": 0.08724012085740651,
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},
{
"id": "jvasp-46254",
"created_at": "2022-09-04T14:38:05.252194Z",
"updated_at": "2022-09-04T14:38:05.252219Z",
"structure_string": "Li4 Cr2 O6\n1.0\n2.486201 4.292841 -0.001157\n-2.486201 4.292841 0.001157\n-1.688325 0.000000 4.727565\nLi Cr O\n4 2 6\ndirect\n0.499999 0.500001 0.499999 Li\n0.839881 0.839882 0.499999 Li\n0.160117 0.160119 0.499999 Li\n0.000000 0.000000 0.000000 Li\n0.332739 0.332739 -0.000000 Cr\n0.667261 0.667261 -0.000000 Cr\n0.279856 0.720144 0.769352 O\n0.076429 0.566055 0.225954 O\n0.433945 0.923571 0.225954 O\n0.923570 0.433946 0.774045 O\n0.566054 0.076430 0.774045 O\n0.720142 0.279857 0.230647 O\n",
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],
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"density": 3.7483149905031246,
"density_atomic": 0.11893368765983045,
"volume": 100.89656039525099,
"volume_molar": 5.063444074167022,
"formula_full": "Li4 Cr2 O6",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 2.1045863166666674,
"spacegroup": 12
},
{
"id": "jvasp-45905",
"created_at": "2022-09-04T14:38:06.117230Z",
"updated_at": "2022-09-04T14:38:06.117249Z",
"structure_string": "Mn4 O2 F6\n1.0\n0.000000 3.156730 -0.000436\n4.899812 0.000000 0.000000\n0.000000 -0.001427 -9.945885\nMn O F\n4 2 6\ndirect\n0.755692 0.857707 0.142182 Mn\n0.755691 0.142293 0.642182 Mn\n0.255698 0.294144 0.356712 Mn\n0.255697 0.705856 0.856712 Mn\n0.755697 0.150015 0.267014 O\n0.755696 -0.150015 0.767014 O\n0.755684 0.430938 0.487541 F\n0.755683 0.569061 0.987541 F\n0.255704 0.998825 0.023968 F\n0.255723 0.657019 0.242083 F\n0.255704 0.001175 0.523968 F\n0.255723 0.342980 0.742083 F\n",
"nsites": 12,
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"elements": [
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"density": 3.9478707239838764,
"density_atomic": 0.0780047320724419,
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"formula_full": "Mn4 O2 F6",
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"formula_anonymous": "AB2C3",
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{
"id": "jvasp-21259",
"created_at": "2022-09-04T14:38:05.666924Z",
"updated_at": "2022-09-04T14:38:05.666943Z",
"structure_string": "Li12 B4 N8\n1.0\n0.000000 5.115285 0.005787\n7.050604 0.000000 0.000000\n0.000000 -2.615302 -6.183158\nLi B N\n12 4 8\ndirect\n0.249893 0.515503 0.499084 Li\n0.257656 0.207733 0.686586 Li\n0.257656 0.292267 0.186585 Li\n0.742345 0.792267 0.313414 Li\n0.251901 0.512027 0.875160 Li\n0.748101 0.012027 0.624840 Li\n0.742345 0.707732 0.813415 Li\n0.251901 0.987973 0.375160 Li\n0.249894 0.984496 0.999084 Li\n0.750108 0.484496 0.500916 Li\n0.750108 0.015503 0.000915 Li\n0.748100 0.487973 0.124840 Li\n0.785256 0.319615 0.823855 B\n0.214746 0.819615 0.676145 B\n0.214746 0.680385 0.176145 B\n0.785255 0.180385 0.323855 B\n0.006656 0.203033 0.865388 N\n0.434836 0.561498 0.218193 N\n0.565165 0.061498 0.281806 N\n0.565165 0.438502 0.781807 N\n0.434836 0.938502 0.718193 N\n0.993345 0.796966 0.134612 N\n0.006656 0.296966 0.365387 N\n0.993346 0.703033 0.634612 N\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.107674435788506,
"volume": 222.89413289465267,
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"formula_full": "Li12 B4 N8",
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{
"id": "jvasp-108082",
"created_at": "2022-09-04T14:38:17.669123Z",
"updated_at": "2022-09-04T14:38:17.669156Z",
"structure_string": "Sm2 Al1 Ag3\n1.0\n4.682788 0.018003 3.447847\n2.346152 4.052703 3.447847\n0.030998 0.017952 7.160316\nSm Al Ag\n2 1 3\ndirect\n0.461013 0.461012 0.294672 Sm\n0.542046 0.542044 0.707057 Sm\n0.829640 0.829638 0.115718 Al\n0.150074 0.150073 0.888983 Ag\n0.177272 0.177272 0.281530 Ag\n0.839957 0.839954 0.712046 Ag\n",
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"elements": [
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],
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"volume": 135.00983399641146,
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},
{
"id": "jvasp-54972",
"created_at": "2022-09-04T14:38:09.833236Z",
"updated_at": "2022-09-04T14:38:09.833254Z",
"structure_string": "Mg3 Ni9 B6\n1.0\n2.441809 -4.229336 0.000000\n2.441809 4.229336 -0.000000\n0.000000 0.000000 8.791179\nMg Ni B\n3 9 6\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.833333 Mg\n0.000000 0.000000 0.166667 Mg\n-0.000000 0.500000 0.333333 Ni\n0.500000 0.500000 0.375999 Ni\n-0.000000 0.500000 0.042665 Ni\n0.500000 0.500000 0.957335 Ni\n0.500000 -0.000000 0.000000 Ni\n0.500000 -0.000000 0.290668 Ni\n0.500000 -0.000000 0.709333 Ni\n-0.000000 0.500000 0.624001 Ni\n0.500000 0.500000 0.666667 Ni\n0.389497 0.778996 0.500000 B\n0.778996 0.389497 0.833333 B\n0.610503 0.389497 0.166667 B\n0.389497 0.610503 0.166667 B\n0.610503 0.221005 0.500000 B\n0.221005 0.610503 0.833333 B\n",
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"formula_full": "Mg3 Ni9 B6",
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"spacegroup": 181
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{
"id": "jvasp-9609",
"created_at": "2022-09-04T14:38:12.352196Z",
"updated_at": "2022-09-04T14:38:12.352222Z",
"structure_string": "Na4 Si2 O6\n1.0\n4.842218 -0.000000 0.000000\n-0.000000 5.286294 -3.045706\n0.000000 -0.001681 6.107527\nNa Si O\n4 2 6\ndirect\n0.502070 0.504004 0.331425 Na\n0.502070 0.172578 0.668575 Na\n0.002070 0.495995 0.668575 Na\n0.002070 0.827421 0.331425 Na\n0.539274 0.841060 -0.000001 Si\n0.039274 0.158939 -0.000000 Si\n0.378459 0.086805 -0.000000 O\n0.878459 0.913194 -0.000001 O\n0.482365 0.580142 0.739118 O\n0.982365 0.419858 0.260881 O\n0.482365 0.841023 0.260881 O\n0.982365 0.158976 0.739119 O\n",
"nsites": 12,
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"density_atomic": 0.07676956399805575,
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"formula_full": "Na4 Si2 O6",
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{
"id": "jvasp-59034",
"created_at": "2022-09-04T14:38:17.244682Z",
"updated_at": "2022-09-04T14:38:17.244703Z",
"structure_string": "Rb8 Ag4 Cl12\n1.0\n4.452711 -0.000000 0.000000\n0.000000 9.151371 0.000000\n0.000000 0.000000 17.763187\nRb Ag Cl\n8 4 12\ndirect\n0.250000 0.928555 0.712618 Rb\n0.750000 0.071445 0.287382 Rb\n0.250000 0.428555 0.787382 Rb\n0.750000 0.571445 0.212618 Rb\n0.750000 0.243569 0.541532 Rb\n0.250000 0.756430 0.458469 Rb\n0.750000 0.743569 0.958469 Rb\n0.250000 0.256430 0.041531 Rb\n0.750000 0.125532 0.867021 Ag\n0.250000 0.874468 0.132980 Ag\n0.750000 0.625532 0.632980 Ag\n0.250000 0.374468 0.367021 Ag\n0.250000 0.993660 0.902262 Cl\n0.750000 0.884039 0.573029 Cl\n0.250000 0.115961 0.426971 Cl\n0.750000 0.384039 0.926971 Cl\n0.250000 0.615961 0.073029 Cl\n0.750000 0.692714 0.775588 Cl\n0.250000 0.307286 0.224412 Cl\n0.750000 0.192714 0.724412 Cl\n0.250000 0.807286 0.275588 Cl\n0.250000 0.493660 0.597739 Cl\n0.750000 0.506340 0.402262 Cl\n0.750000 0.006340 0.097738 Cl\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.534450189181512,
"density_atomic": 0.03315734004812819,
"volume": 723.82163240971,
"volume_molar": 18.16231564793438,
"formula_full": "Rb8 Ag4 Cl12",
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"formula_anonymous": "AB2C3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-85715",
"created_at": "2022-09-04T14:38:08.597317Z",
"updated_at": "2022-09-04T14:38:08.597335Z",
"structure_string": "Cd4 P6 Cl2\n1.0\n3.958292 4.547958 -0.768893\n-3.958292 4.547958 0.768893\n-0.011748 0.000000 7.622518\nCd P Cl\n4 6 2\ndirect\n0.897844 0.404907 0.795600 Cd\n0.404907 0.897844 0.704400 Cd\n0.102156 0.595094 0.204400 Cd\n0.595094 0.102156 0.295600 Cd\n0.335292 0.570187 0.530929 P\n0.570187 0.335292 0.969071 P\n0.664708 0.429813 0.469071 P\n0.429813 0.664708 0.030929 P\n0.303324 0.303324 0.750000 P\n0.696676 0.696676 0.250000 P\n0.866340 0.866340 0.750000 Cl\n0.133661 0.133661 0.250000 Cl\n",
"nsites": 12,
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],
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"density": 4.275358446006411,
"density_atomic": 0.04373796337745695,
"volume": 274.36119730679866,
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"formula_full": "Cd4 P6 Cl2",
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"energy_above_hull": 1.0983874027777778,
"spacegroup": 15
}
]
}