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{
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"results": [
{
"id": "mp-1198856",
"created_at": "2022-09-04T14:44:17.793259Z",
"structure_string": "Rb4 Fe2 H24 S4 O28\n1.0\n12.640516 0.000000 0.000000\n0.000000 6.315942 0.000000\n0.000000 2.472698 8.966363\nRb Fe H S O\n4 2 24 4 28\ndirect\n0.149812 0.653897 0.628649 Rb\n0.649812 0.346103 0.871351 Rb\n0.850188 0.346103 0.371351 Rb\n0.350188 0.653897 0.128649 Rb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.405732 0.682558 0.713006 H\n0.905732 0.317442 0.786994 H\n0.594268 0.317442 0.286994 H\n0.094268 0.682558 0.213006 H\n0.371625 0.912523 0.743244 H\n0.871625 0.087477 0.756756 H\n0.628375 0.087477 0.256756 H\n0.128375 0.912523 0.243244 H\n0.400411 0.066568 0.229534 H\n0.900411 0.933432 0.270466 H\n0.599589 0.933432 0.770466 H\n0.099589 0.066568 0.729534 H\n0.312465 0.007841 0.356349 H\n0.812465 0.992159 0.143651 H\n0.687535 0.992159 0.643651 H\n0.187535 0.007841 0.856349 H\n0.560211 0.655027 0.404070 H\n0.060211 0.344973 0.095930 H\n0.439789 0.344973 0.595930 H\n0.939789 0.655027 0.904070 H\n0.642325 0.664257 0.531134 H\n0.142325 0.335743 0.968866 H\n0.357675 0.335743 0.468866 H\n0.857675 0.664257 0.031134 H\n0.359837 0.269143 0.903381 S\n0.859837 0.730857 0.596619 S\n0.640163 0.730857 0.096619 S\n0.140163 0.269143 0.403381 S\n0.266512 0.411390 0.911653 O\n0.766512 0.588610 0.588347 O\n0.733488 0.588610 0.088347 O\n0.233488 0.411390 0.411653 O\n0.422257 0.225510 0.043967 O\n0.922257 0.774490 0.456033 O\n0.577743 0.774490 0.956033 O\n0.077743 0.225510 0.543967 O\n0.428613 0.389278 0.776153 O\n0.928613 0.610722 0.723847 O\n0.571387 0.610722 0.223847 O\n0.071387 0.389278 0.276153 O\n0.322423 0.056976 0.876932 O\n0.822423 0.943024 0.623068 O\n0.677577 0.943024 0.123068 O\n0.177577 0.056976 0.376932 O\n0.383545 0.835879 0.664576 O\n0.883545 0.164121 0.835424 O\n0.616455 0.164121 0.335424 O\n0.116455 0.835879 0.164576 O\n0.386358 0.973735 0.331831 O\n0.886358 0.026265 0.168169 O\n0.613642 0.026265 0.668169 O\n0.113642 0.973735 0.831831 O\n0.566793 0.692854 0.500757 O\n0.066793 0.307146 0.999243 O\n0.433207 0.307146 0.499243 O\n0.933207 0.692854 0.000757 O\n",
"nsites": 62,
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],
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"density_atomic": 0.08661087706015314,
"volume": 715.8454238598653,
"volume_molar": 6.953099846590276,
"formula_full": "Rb4 Fe2 H24 S4 O28",
"formula_reduced": "Rb2FeH12(SO7)2",
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"energy": -357.95826178,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.028000Z",
"spacegroup": 14
},
{
"id": "mp-8697",
"created_at": "2022-09-04T14:44:17.820850Z",
"structure_string": "Sc2 B2 O6\n1.0\n5.340515 -2.400640 0.000000\n5.340515 2.400640 0.000000\n4.261391 0.000000 4.015559\nSc B O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 B\n0.539048 0.250000 0.960952 O\n0.250000 0.960952 0.539048 O\n0.039048 0.460952 0.750000 O\n0.460952 0.750000 0.039048 O\n0.750000 0.039048 0.460952 O\n0.960952 0.539048 0.250000 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.09712114988444033,
"volume": 102.9641845457813,
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"formula_full": "Sc2 B2 O6",
"formula_reduced": "ScBO3",
"formula_anonymous": "ABC3",
"energy": -90.08089935,
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"updated_at": "2021-11-28T01:36:32.550000Z",
"spacegroup": 167
},
{
"id": "mp-1247466",
"created_at": "2022-09-04T14:44:17.911734Z",
"structure_string": "Mg2 Sc3 Cr1 S8\n1.0\n6.487638 -0.000086 3.745759\n2.162501 6.074803 3.745692\n-0.000041 -0.000109 7.491590\nMg Sc Cr S\n2 3 1 8\ndirect\n0.874611 0.876139 0.874636 Mg\n0.125394 0.123841 0.125380 Mg\n0.500016 0.500012 0.499978 Sc\n0.500013 0.499992 -0.000004 Sc\n0.000001 0.499992 0.500020 Sc\n0.499939 0.000061 0.499967 Cr\n0.733703 0.754738 0.733717 S\n0.266291 0.245272 0.722173 S\n0.257870 0.726405 0.257862 S\n0.722171 0.245261 0.266279 S\n0.742135 0.273581 0.742124 S\n0.277835 0.754711 0.733734 S\n0.266291 0.245254 0.266291 S\n0.733735 0.754735 0.277843 S\n",
"nsites": 14,
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"elements": [
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"Sc",
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],
"chemical_system": "Cr-Mg-S-Sc",
"density": 2.7670049185194108,
"density_atomic": 0.04741646875464631,
"volume": 295.25606540719355,
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"formula_full": "Mg2 Sc3 Cr1 S8",
"formula_reduced": "Mg2Sc3CrS8",
"formula_anonymous": "AB2C3D8",
"energy": -90.51137825,
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"updated_at": "2021-11-28T01:36:31.371000Z",
"spacegroup": 166
},
{
"id": "mp-1096495",
"created_at": "2022-09-04T14:44:17.917708Z",
"structure_string": "Li1 Ni2 As1\n1.0\n-4.746040 5.406772 7.439794\n4.746040 -5.406772 7.439794\n4.746040 5.406772 -7.439794\nLi Ni As\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.279678 0.279678 Ni\n0.000000 0.720322 0.720322 Ni\n0.000000 0.500000 0.500000 As\n",
"nsites": 4,
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"elements": [
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"Ni",
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],
"chemical_system": "As-Li-Ni",
"density": 0.4332671552372679,
"density_atomic": 0.005238049994479845,
"volume": 763.642959539414,
"volume_molar": 114.9691348182334,
"formula_full": "Li1 Ni2 As1",
"formula_reduced": "LiNi2As",
"formula_anonymous": "ABC2",
"energy": -10.75220744,
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"updated_at": "2021-11-28T01:36:32.299000Z",
"spacegroup": 71
},
{
"id": "mp-1232136",
"created_at": "2022-09-04T14:44:18.540646Z",
"structure_string": "Pr2 Mg2 Se6\n1.0\n6.251959 3.915257 0.000000\n-6.251959 3.915257 0.000000\n0.000000 3.036050 6.180111\nPr Mg Se\n2 2 6\ndirect\n0.806200 0.806200 0.313729 Pr\n0.193800 0.193800 0.686271 Pr\n0.332574 0.667426 0.000000 Mg\n0.667426 0.332574 0.000000 Mg\n0.240835 0.895116 0.216888 Se\n0.759165 0.104884 0.783112 Se\n0.104884 0.759165 0.783112 Se\n0.895116 0.240835 0.216888 Se\n0.529115 0.529115 0.748605 Se\n0.470885 0.470885 0.251395 Se\n",
"nsites": 10,
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"elements": [
"Pr",
"Mg",
"Se"
],
"chemical_system": "Mg-Pr-Se",
"density": 4.413697457511545,
"density_atomic": 0.03305196870717991,
"volume": 302.55383842922765,
"volume_molar": 18.220218024991063,
"formula_full": "Pr2 Mg2 Se6",
"formula_reduced": "PrMgSe3",
"formula_anonymous": "ABC3",
"energy": -47.485357480000005,
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"spacegroup": 12
},
{
"id": "mp-766401",
"created_at": "2022-09-04T14:44:17.718111Z",
"structure_string": "Na5 Fe6 Si12 O36\n1.0\n4.445214 8.307871 0.000000\n-4.445214 8.307871 0.000000\n0.000000 3.295393 9.056083\nNa Fe Si O\n5 6 12 36\ndirect\n0.713007 0.620582 0.332309 Na\n0.954211 0.045789 0.500000 Na\n0.379418 0.286993 0.667691 Na\n0.618423 0.713249 0.832988 Na\n0.286751 0.381577 0.167012 Na\n0.317894 0.016993 0.332626 Fe\n0.349639 0.650361 0.500000 Fe\n0.983007 0.682106 0.667374 Fe\n0.017631 0.308295 0.836324 Fe\n0.651362 0.348638 0.000000 Fe\n0.691705 0.982369 0.163676 Fe\n0.261800 0.940252 0.690106 Si\n0.070906 0.392932 0.478204 Si\n0.726653 0.403866 0.643466 Si\n0.940563 0.261251 0.188595 Si\n0.394449 0.069800 0.977774 Si\n0.596134 0.273347 0.356534 Si\n0.400249 0.728043 0.142862 Si\n0.607068 0.929094 0.521796 Si\n0.059748 0.738200 0.309894 Si\n0.271957 0.599751 0.857138 Si\n0.930200 0.605551 0.022226 Si\n0.738749 0.059437 0.811405 Si\n0.439656 0.950650 0.655891 O\n0.235220 0.225982 0.409386 O\n0.570987 0.913637 0.371272 O\n0.892947 0.384565 0.509166 O\n0.559025 0.567538 0.575538 O\n0.248054 0.903337 0.538525 O\n0.718562 0.225599 0.675891 O\n0.900727 0.891016 0.743282 O\n0.236783 0.581726 0.706784 O\n0.948356 0.440138 0.157597 O\n0.418274 0.763217 0.293216 O\n0.108984 0.099273 0.256718 O\n0.774401 0.281438 0.324109 O\n0.096663 0.751946 0.461475 O\n0.432462 0.440975 0.424462 O\n0.225088 0.232660 0.910663 O\n0.615435 0.107053 0.490834 O\n0.912580 0.570111 0.872658 O\n0.086363 0.429013 0.628728 O\n0.389893 0.890618 0.008940 O\n0.774018 0.764780 0.590614 O\n0.565954 0.558379 0.077095 O\n0.899397 0.252370 0.038731 O\n0.227345 0.712250 0.178178 O\n0.885506 0.903135 0.254181 O\n0.579439 0.238269 0.206297 O\n0.049350 0.560344 0.344109 O\n0.761731 0.420561 0.793703 O\n0.096865 0.114494 0.745819 O\n0.287750 0.772655 0.821822 O\n0.747630 0.100603 0.961269 O\n0.441621 0.434046 0.922905 O\n0.109382 0.610106 0.991060 O\n0.429889 0.087420 0.127342 O\n0.767340 0.774912 0.089337 O\n0.559862 0.051644 0.842403 O\n",
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"formula_full": "Na5 Fe6 Si12 O36",
"formula_reduced": "Na5Fe6(SiO3)12",
"formula_anonymous": "A5B6C12D36",
"energy": -459.84176002,
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"spacegroup": 5
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{
"id": "mp-1102611",
"created_at": "2022-09-04T14:44:17.739620Z",
"structure_string": "Yb4 As4 S4\n1.0\n3.803197 0.000000 0.000000\n0.000000 4.037926 0.000000\n0.000000 0.000000 18.682359\nYb As S\n4 4 4\ndirect\n0.250000 0.232738 0.173690 Yb\n0.250000 0.267262 0.673690 Yb\n0.750000 0.767262 0.826310 Yb\n0.750000 0.732738 0.326310 Yb\n0.750000 0.175538 0.481776 As\n0.750000 0.324462 0.981776 As\n0.250000 0.824462 0.518224 As\n0.250000 0.675538 0.018224 As\n0.250000 0.236903 0.323432 S\n0.250000 0.263097 0.823432 S\n0.750000 0.763097 0.676568 S\n0.750000 0.736903 0.176568 S\n",
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],
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"volume": 286.90551119237153,
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"formula_full": "Yb4 As4 S4",
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"spacegroup": 62
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{
"id": "mp-1216848",
"created_at": "2022-09-04T14:44:17.894252Z",
"structure_string": "Ti2 Nb2 Fe8\n1.0\n2.367880 -4.101288 0.000000\n2.367880 4.101288 0.000000\n0.000000 0.000000 7.845042\nTi Nb Fe\n2 2 8\ndirect\n0.666667 0.333333 0.938740 Ti\n0.333333 0.666667 0.061260 Ti\n0.333333 0.666667 0.429044 Nb\n0.666667 0.333333 0.570956 Nb\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.829712 0.170288 0.247196 Fe\n0.829712 0.659423 0.247196 Fe\n0.340577 0.170288 0.247196 Fe\n0.170288 0.829712 0.752804 Fe\n0.170288 0.340577 0.752804 Fe\n0.659423 0.829712 0.752804 Fe\n",
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"volume": 152.3720200979713,
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"formula_full": "Ti2 Nb2 Fe8",
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{
"id": "mp-1073647",
"created_at": "2022-09-04T14:44:17.925260Z",
"structure_string": "Mg8 Si16\n1.0\n6.376452 0.000000 0.000000\n-0.925332 7.176557 0.000000\n-2.574326 -0.816284 9.232834\nMg Si\n8 16\ndirect\n0.863507 0.398965 0.856623 Mg\n0.136493 0.601035 0.143377 Mg\n0.212967 0.938027 0.462718 Mg\n0.466661 0.239460 0.303539 Mg\n0.168141 0.402761 0.631000 Mg\n0.831859 0.597239 0.369000 Mg\n0.533339 0.760540 0.696461 Mg\n0.787033 0.061973 0.537282 Mg\n0.664291 0.053672 0.953883 Si\n0.049014 0.267958 0.333510 Si\n0.342026 0.573938 0.424328 Si\n0.705031 0.346795 0.120847 Si\n0.503170 0.146569 0.703929 Si\n0.687514 0.651953 0.027545 Si\n0.294969 0.653205 0.879153 Si\n0.059996 0.162449 0.090607 Si\n0.950986 0.732042 0.666490 Si\n0.312486 0.348047 0.972455 Si\n0.940004 0.837551 0.909393 Si\n0.496830 0.853431 0.296071 Si\n0.161501 0.088836 0.777551 Si\n0.657974 0.426062 0.575672 Si\n0.838499 0.911164 0.222449 Si\n0.335709 0.946328 0.046117 Si\n",
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{
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"elements": [
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],
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"formula_full": "U2 Br8 O18",
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},
{
"id": "mp-1200784",
"created_at": "2022-09-04T14:44:17.948103Z",
"structure_string": "Sn2 H12 Cl4 O22\n1.0\n3.633002 -6.292545 0.000000\n3.633002 6.292545 0.000000\n0.000000 0.000000 9.984168\nSn H Cl O\n2 12 4 22\ndirect\n0.000000 0.000000 0.523851 Sn\n0.000000 0.000000 0.023851 Sn\n0.819055 0.216877 0.661812 H\n0.783123 0.602178 0.661812 H\n0.397822 0.180945 0.661812 H\n0.180945 0.783123 0.161812 H\n0.216877 0.397822 0.161812 H\n0.602178 0.819055 0.161812 H\n0.048086 0.296648 0.724598 H\n0.703352 0.751439 0.724598 H\n0.248561 0.951914 0.724598 H\n0.951914 0.703352 0.224598 H\n0.296648 0.248561 0.224598 H\n0.751439 0.048086 0.224598 H\n0.666667 0.333333 0.407158 Cl\n0.333333 0.666667 0.907158 Cl\n0.333333 0.666667 0.479456 Cl\n0.666667 0.333333 0.979456 Cl\n0.922266 0.172258 0.685762 O\n0.827742 0.750008 0.685762 O\n0.249992 0.077734 0.685762 O\n0.077734 0.827742 0.185762 O\n0.172258 0.249992 0.185762 O\n0.750008 0.922266 0.185762 O\n0.159774 0.695386 0.529373 O\n0.304614 0.464388 0.529373 O\n0.535612 0.840226 0.529373 O\n0.840226 0.304614 0.029373 O\n0.695386 0.535612 0.029373 O\n0.464388 0.159774 0.029373 O\n0.333333 0.666667 0.333503 O\n0.666667 0.333333 0.833503 O\n0.743056 0.549778 0.360256 O\n0.450222 0.193278 0.360256 O\n0.806722 0.256944 0.360256 O\n0.256944 0.450222 0.860256 O\n0.549778 0.806722 0.860256 O\n0.193278 0.743056 0.860256 O\n0.666667 0.333333 0.555911 O\n0.333333 0.666667 0.055911 O\n",
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"elements": [
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],
"chemical_system": "Cl-H-O-Sn",
"density": 2.703881249426285,
"density_atomic": 0.08762462020359883,
"volume": 456.4927061259566,
"volume_molar": 6.872658330509561,
"formula_full": "Sn2 H12 Cl4 O22",
"formula_reduced": "SnH6Cl2O11",
"formula_anonymous": "AB2C6D11",
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"updated_at": "2021-11-28T01:36:34.066000Z",
"spacegroup": 173
},
{
"id": "mp-961691",
"created_at": "2022-09-04T14:44:17.958829Z",
"structure_string": "Hf1 Ni1 Ge1\n1.0\n0.000000 3.060374 3.060374\n3.060374 0.000000 3.060374\n3.060374 3.060374 0.000000\nHf Ni Ge\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ge\n",
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"chemical_system": "Ge-Hf-Ni",
"density": 8.974490586381675,
"density_atomic": 0.052332050044472826,
"volume": 57.32624648662798,
"volume_molar": 11.50755751949764,
"formula_full": "Hf1 Ni1 Ge1",
"formula_reduced": "HfNiGe",
"formula_anonymous": "ABC",
"energy": -20.18244799,
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"updated_at": "2021-11-28T01:36:42.444000Z",
"spacegroup": 216
}
]
}