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"results": [
{
"id": "jvasp-33069",
"created_at": "2022-09-04T14:37:00.856163Z",
"updated_at": "2022-09-04T14:37:00.856185Z",
"structure_string": "Sb4 H12 O4 F24\n1.0\n-5.045475 5.045475 5.045475\n5.045475 -5.045475 5.045475\n5.045475 5.045475 -5.045475\nSb H O F\n4 12 4 24\ndirect\n0.500000 0.000000 0.003780 Sb\n0.000000 0.003780 0.500000 Sb\n0.003780 0.500000 0.000000 Sb\n0.496220 0.496220 0.496220 Sb\n0.001699 0.973160 0.872234 H\n0.973160 0.872234 0.001699 H\n0.627765 0.600926 0.129464 H\n0.498300 0.370535 0.971462 H\n0.526838 0.528537 0.899073 H\n0.872234 0.001699 0.973160 H\n0.899073 0.526838 0.528537 H\n0.129464 0.627765 0.600926 H\n0.528537 0.899073 0.526838 H\n0.600926 0.129464 0.627765 H\n0.370535 0.971462 0.498300 H\n0.971462 0.498300 0.370535 H\n0.500000 0.000000 0.521430 O\n0.000000 0.521430 0.500000 O\n0.521430 0.500000 0.000000 O\n0.978569 0.978569 0.978569 O\n0.459675 0.161914 0.906198 F\n0.702238 0.040324 0.946522 F\n0.161914 0.906198 0.459675 F\n0.040324 0.946522 0.702238 F\n0.553476 0.593801 0.755715 F\n0.946522 0.702238 0.040324 F\n0.744284 0.338086 0.797761 F\n0.906198 0.459675 0.161914 F\n0.338086 0.797761 0.744284 F\n0.797761 0.744284 0.338086 F\n0.417574 0.250979 0.461893 F\n0.544319 0.833404 0.082426 F\n0.461893 0.417574 0.250979 F\n0.082426 0.544319 0.833404 F\n0.249021 0.666594 0.210912 F\n0.038106 0.289087 0.955679 F\n0.210912 0.249021 0.666594 F\n0.955679 0.038106 0.289087 F\n0.833404 0.082426 0.544319 F\n0.289087 0.955679 0.038106 F\n0.755715 0.553476 0.593801 F\n0.666594 0.210912 0.249021 F\n0.250979 0.461893 0.417574 F\n0.593801 0.755715 0.553476 F\n",
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"formula_full": "Sb4 H12 O4 F24",
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{
"id": "jvasp-102362",
"created_at": "2022-09-04T14:37:02.284147Z",
"updated_at": "2022-09-04T14:37:02.284155Z",
"structure_string": "K2 Sc1 Tl1 Br6\n1.0\n7.022468 -0.000000 4.054424\n2.340823 6.620846 4.054424\n-0.000000 -0.000000 8.108847\nK Sc Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.769950 0.230050 0.230050 Br\n0.230050 0.230050 0.769950 Br\n0.230050 0.769950 0.769949 Br\n0.230050 0.769950 0.230050 Br\n0.769950 0.230050 0.769949 Br\n0.769949 0.769950 0.230050 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.026523915681922656,
"volume": 377.0182396868155,
"volume_molar": 22.704569084814217,
"formula_full": "K2 Sc1 Tl1 Br6",
"formula_reduced": "K2ScTlBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-102415",
"created_at": "2022-09-04T14:36:45.678191Z",
"updated_at": "2022-09-04T14:36:45.678199Z",
"structure_string": "Rb2 Na1 Mo1 I6\n1.0\n7.182704 -0.000000 4.146936\n2.394235 6.771918 4.146936\n-0.000000 -0.000000 8.293872\nRb Na Mo I\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.499999 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Mo\n0.760866 0.239133 0.239134 I\n0.239133 0.239133 0.760867 I\n0.239133 0.760867 0.760867 I\n0.239133 0.760867 0.239134 I\n0.760866 0.239133 0.760867 I\n0.760866 0.760867 0.239134 I\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.02478808697293168,
"volume": 403.41959469965917,
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"formula_full": "Rb2 Na1 Mo1 I6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-105077",
"created_at": "2022-09-04T14:36:46.379768Z",
"updated_at": "2022-09-04T14:36:46.379790Z",
"structure_string": "Rb2 Na1 Nd1 Br6\n1.0\n6.960519 -0.000000 4.018658\n2.320173 6.562440 4.018658\n-0.000000 -0.000000 8.037315\nRb Na Nd Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Nd\n0.748467 0.251533 0.251533 Br\n0.251533 0.251533 0.748468 Br\n0.251532 0.748467 0.748468 Br\n0.251532 0.748467 0.251533 Br\n0.748467 0.251533 0.748468 Br\n0.748467 0.748467 0.251533 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.02723842810538993,
"volume": 367.1283805845317,
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"formula_full": "Rb2 Na1 Nd1 Br6",
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"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-33781",
"created_at": "2022-09-04T14:36:53.490297Z",
"updated_at": "2022-09-04T14:36:53.490315Z",
"structure_string": "Sb2 H8 N2 Cl12\n1.0\n0.000000 6.239849 -0.000000\n-6.014454 3.119925 -0.119419\n-2.197555 -0.000000 11.723951\nSb H N Cl\n2 8 2 12\ndirect\n0.000000 0.500000 0.500000 Sb\n0.500001 0.500000 -0.000000 Sb\n0.029156 0.947261 0.820019 H\n0.877260 0.867166 0.733777 H\n0.023583 0.947260 0.320020 H\n0.255575 0.867166 0.233777 H\n0.744426 0.132834 0.766223 H\n0.976418 0.052740 0.679980 H\n0.122741 0.132834 0.266223 H\n-0.029156 0.052740 0.179979 H\n0.093709 0.000000 0.250000 N\n0.906291 0.000001 0.750000 N\n0.313194 0.155314 0.610113 Cl\n0.468508 0.844687 0.889887 Cl\n0.686807 0.844687 0.389887 Cl\n0.216143 0.705842 0.533468 Cl\n0.791025 0.593931 0.671405 Cl\n0.384955 0.406070 0.828595 Cl\n0.078016 0.705841 0.033468 Cl\n0.921984 0.294159 0.966532 Cl\n0.615045 0.593930 0.171405 Cl\n0.208975 0.406070 0.328595 Cl\n0.783858 0.294158 0.466532 Cl\n0.531493 0.155313 0.110113 Cl\n",
"nsites": 24,
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"elements": [
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"N",
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],
"chemical_system": "Cl-H-N-Sb",
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"density_atomic": 0.05434425503819978,
"volume": 441.6290182491207,
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"formula_full": "Sb2 H8 N2 Cl12",
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"formula_anonymous": "ABC4D6",
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},
{
"id": "jvasp-100928",
"created_at": "2022-09-04T14:36:40.362045Z",
"updated_at": "2022-09-04T14:36:40.362068Z",
"structure_string": "Rb2 Sc1 In1 F6\n1.0\n5.629603 -0.000000 3.250253\n1.876534 5.307641 3.250253\n-0.000000 -0.000000 6.500506\nRb Sc In F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.499999 0.500000 0.500000 In\n0.779725 0.220275 0.220275 F\n0.220274 0.220275 0.779726 F\n0.220274 0.779725 0.779726 F\n0.220274 0.779725 0.220275 F\n0.779725 0.220275 0.779726 F\n0.779724 0.779725 0.220275 F\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Rb2 Sc1 In1 F6",
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"spacegroup": 225
},
{
"id": "jvasp-102371",
"created_at": "2022-09-04T14:37:01.855282Z",
"updated_at": "2022-09-04T14:37:01.855308Z",
"structure_string": "K2 Li1 Rh1 F6\n1.0\n4.933361 -0.000000 2.848277\n1.644454 4.651218 2.848277\n-0.000000 -0.000000 5.696555\nK Li Rh F\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Rh\n0.751700 0.248300 0.248300 F\n0.248300 0.248300 0.751700 F\n0.248299 0.751701 0.751700 F\n0.248299 0.751701 0.248300 F\n0.751700 0.248300 0.751700 F\n0.751699 0.751701 0.248301 F\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.0765029379627627,
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},
{
"id": "jvasp-105012",
"created_at": "2022-09-04T14:36:46.655770Z",
"updated_at": "2022-09-04T14:36:46.655780Z",
"structure_string": "K2 Na1 Sb1 F6\n1.0\n5.392190 -0.000000 3.113182\n1.797397 5.083805 3.113182\n-0.000000 -0.000000 6.226364\nK Na Sb F\n2 1 1 6\ndirect\n0.750000 0.750001 0.749998 K\n0.250000 0.250000 0.249999 K\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Sb\n0.751483 0.248518 0.248517 F\n0.248518 0.248518 0.751482 F\n0.248518 0.751483 0.751481 F\n0.248518 0.751483 0.248516 F\n0.751483 0.248518 0.751482 F\n0.751483 0.751483 0.248516 F\n",
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{
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"created_at": "2022-09-04T14:36:40.374858Z",
"updated_at": "2022-09-04T14:36:40.374882Z",
"structure_string": "Li4 Fe2 Si2 O8\n1.0\n3.670583 3.853442 0.000000\n-3.670583 3.853442 0.000000\n0.000000 0.000000 6.166559\nLi Fe Si O\n4 2 2 8\ndirect\n0.320746 0.679254 0.500000 Li\n0.187740 0.187740 0.750000 Li\n0.812259 0.812259 0.250000 Li\n0.679254 0.320746 0.000000 Li\n0.177066 0.177066 0.250000 Fe\n0.822934 0.822934 0.750000 Fe\n0.321807 0.678192 0.000000 Si\n0.678192 0.321807 0.500000 Si\n0.189622 0.798899 0.221716 O\n0.201101 0.810377 0.778284 O\n0.292448 0.369804 -0.001612 O\n0.630196 0.707551 0.001612 O\n0.369804 0.292448 0.501612 O\n0.707551 0.630196 0.498388 O\n0.810377 0.201101 0.721716 O\n0.798899 0.189622 0.278284 O\n",
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{
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"created_at": "2022-09-04T14:36:59.997461Z",
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"structure_string": "Li7 Si2 Ni3 O12\n1.0\n-4.219873 -2.436344 -0.006364\n-4.217872 2.432878 -0.003182\n1.395631 0.805767 -9.448169\nLi Si Ni O\n7 2 3 12\ndirect\n0.673448 0.666668 0.996837 Li\n0.916665 0.666668 0.750000 Li\n0.835128 0.342764 0.502816 Li\n0.322108 0.342764 0.997184 Li\n0.159882 0.666668 0.503162 Li\n0.511223 0.990572 0.502816 Li\n0.998202 0.990573 0.997183 Li\n0.583388 0.333222 0.750000 Si\n0.249943 0.000112 0.750000 Si\n0.751375 -0.002751 0.250000 Ni\n0.081957 0.336085 0.250000 Ni\n0.416666 0.666667 0.250000 Ni\n0.252868 0.295519 0.644390 O\n0.795245 0.666668 0.370448 O\n0.712025 0.338357 0.138164 O\n0.951609 0.295520 0.855610 O\n0.511365 0.666668 0.644576 O\n0.881721 0.037815 0.644390 O\n0.449617 0.338357 0.361835 O\n0.321965 0.666668 0.855423 O\n0.038086 0.666667 0.129552 O\n0.580463 0.037815 0.855610 O\n0.383715 -0.005023 0.138164 O\n0.121307 -0.005023 0.361836 O\n",
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{
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"created_at": "2022-09-04T14:36:59.940379Z",
"updated_at": "2022-09-04T14:36:59.940399Z",
"structure_string": "H16 C30 S4 O2\n1.0\n3.814037 0.031908 -0.059447\n-0.009299 10.319767 4.876155\n-0.254566 -0.012311 13.382197\nH C S O\n16 30 4 2\ndirect\n0.508198 0.714557 0.450652 H\n0.817773 0.624184 0.631416 H\n0.016496 0.837063 0.449949 H\n0.511709 0.336629 0.450744 H\n0.309841 0.745989 0.632034 H\n0.805044 0.245627 0.632829 H\n0.684139 0.907184 0.308111 H\n0.183027 0.407130 0.308254 H\n0.313440 0.123833 0.632108 H\n0.442843 0.123989 0.962933 H\n0.378879 0.045567 0.119802 H\n0.878114 0.545571 0.119873 H\n0.638515 0.673997 0.774506 H\n0.137383 0.173905 0.774651 H\n0.003855 0.214217 0.451344 H\n0.943610 0.624065 0.962863 H\n0.410972 0.333187 0.041365 C\n0.574618 0.400463 0.490126 C\n0.077269 0.900693 0.489694 C\n0.744299 0.349002 0.593080 C\n0.246954 0.849205 0.592648 C\n0.484792 0.533400 0.435184 C\n0.575867 0.611535 0.489617 C\n0.836575 0.427209 0.647621 C\n0.336824 0.927206 0.647582 C\n0.073702 0.111376 0.489963 C\n0.747916 0.559959 0.592801 C\n0.245754 0.059773 0.593147 C\n0.910965 0.833160 0.041366 C\n0.985038 0.033443 0.435145 C\n0.531684 0.219759 0.140041 C\n0.790161 0.818407 0.942697 C\n0.516092 0.869623 0.755607 C\n0.309908 0.215670 0.913418 C\n0.810424 0.715703 0.913358 C\n0.169638 0.512116 0.273464 C\n0.670361 0.012161 0.273370 C\n0.031677 0.719732 0.140041 C\n0.652002 0.744202 0.809289 C\n0.151270 0.244152 0.809384 C\n0.511825 0.087723 0.169323 C\n0.290164 0.318436 0.942695 C\n0.305580 0.583845 0.327151 C\n0.805841 0.083894 0.327113 C\n0.015828 0.369634 0.755645 C\n0.011309 0.587694 0.169383 C\n0.087416 0.452944 0.836590 S\n0.587100 0.952872 0.836632 S\n0.234724 0.748117 0.246114 S\n0.734418 0.248149 0.246154 S\n0.911029 0.943337 0.041364 O\n0.411036 0.443365 0.041363 O\n",
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},
{
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"created_at": "2022-09-04T14:36:53.417986Z",
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"structure_string": "K4 V2 Cu2 S8\n1.0\n5.273859 -0.000000 1.263569\n2.636930 6.389309 0.631785\n0.026230 -0.000000 11.528265\nK V Cu S\n4 2 2 8\ndirect\n0.445608 0.750000 0.108786 K\n0.195608 0.250000 0.608786 K\n0.804393 0.750000 0.391215 K\n0.554393 0.250000 0.891215 K\n0.375000 0.250000 0.250000 V\n0.625000 0.750000 0.750001 V\n0.125000 0.750000 0.750001 Cu\n0.875000 0.250000 0.250000 Cu\n0.101505 0.449385 0.138020 S\n0.898495 0.550615 0.861981 S\n0.239524 0.949385 0.861981 S\n0.550889 0.550615 0.638020 S\n0.188909 0.050615 0.361980 S\n0.449111 0.449385 0.361980 S\n0.760476 0.050615 0.138020 S\n0.811091 0.949385 0.638021 S\n",
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"volume": 388.2482827126079,
"volume_molar": 14.613036302022497,
"formula_full": "K4 V2 Cu2 S8",
"formula_reduced": "K2VCuS4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 1.2648225812500002,
"spacegroup": 70
}
]
}