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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-formula_anonymous&page=4419",
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"results": [
{
"id": "jvasp-35114",
"created_at": "2022-09-04T14:37:39.802137Z",
"updated_at": "2022-09-04T14:37:39.802153Z",
"structure_string": "Ba3 Si2 B6 O16\n1.0\n-5.067115 0.016197 -0.004090\n-0.337755 -7.585098 -0.011060\n1.834066 1.815775 8.204284\nBa Si B O\n3 2 6 16\ndirect\n0.500000 -0.000001 0.500000 Ba\n0.379663 0.418862 0.233461 Ba\n0.620338 0.581137 0.766538 Ba\n0.759074 0.173755 0.940783 Si\n0.240927 0.826244 0.059216 Si\n0.021711 0.908482 0.751785 B\n0.978290 0.091517 0.248215 B\n0.968979 0.306717 0.525232 B\n0.815927 0.757688 0.203488 B\n0.184074 0.242311 0.796512 B\n0.031022 0.693282 0.474768 B\n0.299207 0.674536 0.493777 O\n0.866645 0.943409 0.295451 O\n0.133356 0.056590 0.704548 O\n0.472267 0.274850 0.888693 O\n0.527734 0.725149 0.111306 O\n0.700794 0.325463 0.506222 O\n0.905208 0.770916 0.603602 O\n0.855673 0.636283 0.320466 O\n0.996109 0.704809 0.083975 O\n0.003892 0.295190 0.916025 O\n0.144328 0.363716 0.679533 O\n0.221771 0.029100 0.173582 O\n0.216262 0.823164 0.865951 O\n0.783739 0.176835 0.134049 O\n0.094793 0.229083 0.396397 O\n0.778230 0.970899 0.826417 O\n",
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"elements": [
"Ba",
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"density": 4.156442796900931,
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"volume_molar": 7.0306593284582535,
"formula_full": "Ba3 Si2 B6 O16",
"formula_reduced": "Ba3Si2(B3O8)2",
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{
"id": "jvasp-96947",
"created_at": "2022-09-04T14:36:32.765027Z",
"updated_at": "2022-09-04T14:36:32.765052Z",
"structure_string": "Na4 Ca6 Si12 O32\n1.0\n6.842979 -0.042123 -2.451401\n-2.023460 9.969665 -1.092427\n-0.047264 0.015185 10.690653\nNa Ca Si O\n4 6 12 32\ndirect\n0.648122 0.418454 0.818163 Na\n0.603097 0.865104 0.520213 Na\n0.396903 0.134896 0.479786 Na\n0.351878 0.581545 0.181837 Na\n0.034634 0.878097 0.878220 Ca\n0.537309 0.867301 0.887247 Ca\n0.965366 0.121903 0.121780 Ca\n0.097416 0.849656 0.516991 Ca\n0.902585 0.150343 0.483009 Ca\n0.462691 0.132698 0.112752 Ca\n0.847251 0.683432 0.070727 Si\n0.751305 0.134715 0.769273 Si\n0.681165 0.870093 0.230419 Si\n0.248695 0.865285 0.230726 Si\n0.207276 0.586919 0.855268 Si\n0.612055 0.399693 0.358156 Si\n0.152750 0.316567 0.929272 Si\n0.318836 0.129907 0.769580 Si\n0.792725 0.413080 0.144731 Si\n0.183569 0.399972 0.373141 Si\n0.387945 0.600307 0.641843 Si\n0.816431 0.600027 0.626859 Si\n0.267509 0.741973 0.922021 O\n0.674228 0.975796 0.125539 O\n0.601617 0.559280 0.648790 O\n0.220726 0.482801 0.964968 O\n0.459644 0.815608 0.238793 O\n0.206397 0.250656 0.063456 O\n0.793603 0.749343 0.936544 O\n0.830415 0.930895 0.383475 O\n0.974551 0.542481 0.747840 O\n0.025450 0.457519 0.252159 O\n0.911820 0.281114 0.838267 O\n0.169586 0.069105 0.616524 O\n0.616283 0.242390 0.359056 O\n0.732491 0.258026 0.077979 O\n0.729176 0.087554 0.615511 O\n0.383717 0.757609 0.640943 O\n0.362459 0.552726 0.779203 O\n0.779274 0.517199 0.035032 O\n0.194781 0.974435 0.129203 O\n0.637541 0.447273 0.220797 O\n0.112126 0.241159 0.366935 O\n0.540357 0.184391 0.761206 O\n0.731590 0.729473 0.171256 O\n0.270825 0.912446 0.384488 O\n0.787814 0.504470 0.485033 O\n0.398383 0.440719 0.351210 O\n0.805219 0.025564 0.870797 O\n0.887875 0.758840 0.633064 O\n0.268410 0.270527 0.828744 O\n0.212187 0.495529 0.514966 O\n0.088180 0.718885 0.161732 O\n0.325772 0.024204 0.874460 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Na",
"Ca",
"Si",
"O"
],
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"density": 2.6968030113968697,
"density_atomic": 0.07423085569702845,
"volume": 727.460292528484,
"volume_molar": 8.112719035032049,
"formula_full": "Na4 Ca6 Si12 O32",
"formula_reduced": "Na2Ca3(Si3O8)2",
"formula_anonymous": "A2B3C6D16",
"energy_above_hull": 2.482855439259259,
"spacegroup": 2
},
{
"id": "jvasp-97675",
"created_at": "2022-09-04T14:36:20.550773Z",
"updated_at": "2022-09-04T14:36:20.550801Z",
"structure_string": "Ba12 Y8 B24 O60\n1.0\n7.167833 7.167833 7.167833\n7.167833 -7.167833 -7.167833\n-7.167833 7.167833 -7.167833\nBa Y B O\n12 8 24 60\ndirect\n0.118998 0.250000 0.868998 Ba\n0.381001 0.750000 0.631001 Ba\n0.250000 0.131002 0.381001 Ba\n0.750000 0.368998 0.118998 Ba\n0.868998 0.618998 0.750000 Ba\n0.631001 0.881001 0.250000 Ba\n0.881001 0.750000 0.131002 Ba\n0.618998 0.250000 0.368998 Ba\n0.750000 0.868998 0.618998 Ba\n0.250000 0.631001 0.881001 Ba\n0.131002 0.381001 0.250000 Ba\n0.368998 0.118998 0.750000 Ba\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.176446 0.804568 0.755828 B\n0.048741 0.920617 0.744172 B\n0.451259 0.695431 0.371877 B\n0.323554 0.579382 0.128123 B\n0.371877 0.951259 0.195431 B\n0.128123 0.823554 0.079382 B\n0.755828 0.676445 0.304569 B\n0.420618 0.244172 0.048741 B\n0.304569 0.255828 0.176446 B\n0.079382 0.628123 0.323554 B\n0.195431 0.871877 0.451259 B\n0.744172 0.548741 0.420618 B\n0.951259 0.079382 0.255828 B\n0.823554 0.195431 0.244172 B\n0.804568 0.128123 0.548741 B\n0.920617 0.371877 0.676445 B\n0.695431 0.744172 0.823554 B\n0.255828 0.451259 0.579382 B\n0.579382 0.755828 0.951259 B\n0.871877 0.176446 0.920617 B\n0.628123 0.048741 0.804568 B\n0.676445 0.420618 0.871877 B\n0.548741 0.304569 0.628123 B\n0.244172 0.323554 0.695431 B\n0.668075 0.676277 0.697175 O\n0.176277 0.197176 0.668075 O\n0.323722 0.491798 0.520898 O\n0.520898 0.823722 0.991798 O\n0.979102 0.470900 0.802824 O\n0.750000 0.660030 0.410031 O\n0.160031 0.910030 0.750000 O\n0.339969 0.589969 0.250000 O\n0.250000 0.839969 0.089969 O\n0.970899 0.302824 0.979102 O\n0.410031 0.250000 0.160031 O\n0.831924 0.029100 0.508202 O\n0.529100 0.008202 0.831924 O\n0.020898 0.529100 0.197176 O\n0.508202 0.331924 0.529100 O\n0.991798 0.020898 0.323722 O\n0.697175 0.168075 0.176277 O\n0.168075 0.970899 0.491798 O\n0.331924 0.323722 0.302824 O\n0.479102 0.176277 0.008202 O\n0.676277 0.508202 0.479102 O\n0.823722 0.802824 0.331924 O\n0.029100 0.697175 0.020898 O\n0.470900 0.991798 0.168075 O\n0.197176 0.520898 0.029100 O\n0.491798 0.668075 0.470900 O\n0.089969 0.750000 0.339969 O\n0.802824 0.479102 0.970899 O\n0.839969 0.089969 0.250000 O\n0.610175 0.988697 0.680168 O\n0.750000 0.160031 0.910030 O\n0.680168 0.110175 0.488697 O\n0.878522 0.389825 0.569993 O\n0.819831 0.808529 0.930006 O\n0.621477 0.691470 0.011302 O\n0.191471 0.511302 0.621477 O\n0.308529 0.430006 0.819831 O\n0.889825 0.069993 0.878522 O\n0.008202 0.979102 0.676277 O\n0.569993 0.378523 0.889825 O\n0.488697 0.180168 0.610175 O\n0.011302 0.121477 0.191471 O\n0.930006 0.319832 0.308529 O\n0.319832 0.889825 0.511302 O\n0.121477 0.610175 0.430006 O\n0.180168 0.191471 0.069993 O\n0.378523 0.308529 0.988697 O\n0.808529 0.488697 0.378523 O\n0.691470 0.569993 0.180168 O\n0.110175 0.930006 0.121477 O\n0.389825 0.011302 0.319832 O\n0.430006 0.621477 0.110175 O\n0.511302 0.819831 0.389825 O\n0.988697 0.878522 0.808529 O\n0.069993 0.680168 0.691470 O\n0.910030 0.250000 0.660030 O\n0.589969 0.750000 0.839969 O\n0.250000 0.339969 0.589969 O\n0.660030 0.410031 0.750000 O\n0.302824 0.831924 0.823722 O\n",
"nsites": 104,
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"elements": [
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"Y",
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],
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"density_atomic": 0.07060081474804251,
"volume": 1473.0708189579855,
"volume_molar": 8.529845981936026,
"formula_full": "Ba12 Y8 B24 O60",
"formula_reduced": "Ba3Y2(B2O5)3",
"formula_anonymous": "A2B3C6D15",
"energy_above_hull": 3.2331483388461537,
"spacegroup": 206
},
{
"id": "jvasp-35163",
"created_at": "2022-09-04T14:37:28.277936Z",
"updated_at": "2022-09-04T14:37:28.277946Z",
"structure_string": "Li14 P2 N6 O3\n1.0\n2.822296 -4.888360 -0.000000\n2.822296 4.888360 0.000000\n-0.000000 0.000000 7.973322\nLi P N O\n14 2 6 3\ndirect\n0.377681 0.082186 0.091063 Li\n0.000000 0.000000 0.750585 Li\n0.353797 0.305690 0.410751 Li\n0.694311 0.048108 0.410751 Li\n0.951894 0.646205 0.410751 Li\n0.646205 0.694312 0.589249 Li\n0.305690 0.951894 0.589249 Li\n0.000000 0.000000 0.249415 Li\n0.082186 0.704505 0.908937 Li\n0.295496 0.377681 0.908937 Li\n0.622320 0.917816 0.908937 Li\n0.917815 0.295496 0.091063 Li\n0.704506 0.622320 0.091063 Li\n0.048107 0.353797 0.589249 Li\n0.666668 0.333334 0.772838 P\n0.333334 0.666668 0.227162 P\n0.068824 0.693599 0.174647 N\n0.306402 0.375225 0.174647 N\n0.624776 0.931178 0.174647 N\n0.375225 0.068824 0.825353 N\n0.693600 0.624776 0.825353 N\n0.931177 0.306402 0.825353 N\n0.333334 0.666668 0.449374 O\n0.666668 0.333334 0.550625 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 25,
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"elements": [
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],
"chemical_system": "Li-N-O-P",
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"density_atomic": 0.1136331295679687,
"volume": 220.00626133460895,
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"formula_full": "Li14 P2 N6 O3",
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"formula_anonymous": "A2B3C6D14",
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"spacegroup": 147
},
{
"id": "jvasp-98767",
"created_at": "2022-09-04T14:36:18.868854Z",
"updated_at": "2022-09-04T14:36:18.868870Z",
"structure_string": "Ca12 Si6 H4 O26\n1.0\n6.780864 -0.004918 -0.899958\n-1.015486 6.862227 -0.100765\n-0.001768 -0.034938 12.905118\nCa Si H O\n12 6 4 26\ndirect\n0.684833 0.811687 0.125261 Ca\n0.809163 0.796964 0.513137 Ca\n0.434222 0.965121 0.676932 Ca\n0.108996 0.526492 0.709273 Ca\n0.921500 0.803754 0.898667 Ca\n0.078498 0.196246 0.101332 Ca\n0.190835 0.203036 0.486862 Ca\n0.891002 0.473508 0.290727 Ca\n0.404096 0.521862 0.295811 Ca\n0.565777 0.034879 0.323067 Ca\n0.595902 0.478138 0.704188 Ca\n0.315165 0.188313 0.874739 Ca\n0.715425 0.301097 0.509186 Si\n0.810839 0.283165 0.884205 Si\n0.189160 0.716835 0.115795 Si\n0.612352 0.288939 0.097913 Si\n0.387646 0.711061 0.902086 Si\n0.284574 0.698903 0.490814 Si\n0.199838 0.026311 0.271058 H\n0.061275 0.110621 0.675991 H\n0.800161 0.973689 0.728941 H\n0.938724 0.889379 0.324008 H\n0.846381 0.128680 0.486002 O\n0.235055 0.160425 0.299497 O\n0.255251 0.845535 0.822337 O\n0.185467 0.202329 0.684541 O\n0.521444 0.217111 0.566802 O\n0.013185 0.853011 0.089955 O\n0.478555 0.782889 0.433197 O\n0.986813 0.146989 0.910045 O\n0.112708 0.511391 0.169494 O\n0.748769 0.337681 0.000499 O\n0.611041 0.811872 0.948011 O\n0.163870 0.512320 0.417057 O\n0.836128 0.487680 0.582942 O\n0.386018 0.508875 0.834908 O\n0.383454 0.818176 0.196106 O\n0.251230 0.662319 0.999500 O\n0.613981 0.491125 0.165092 O\n0.640294 0.371793 0.390876 O\n0.764943 0.839575 0.700503 O\n0.616545 0.181824 0.803894 O\n0.359705 0.628207 0.609123 O\n0.887290 0.488609 0.830506 O\n0.153617 0.871320 0.513998 O\n0.744747 0.154465 0.177663 O\n0.814531 0.797671 0.315459 O\n0.388958 0.188128 0.051989 O\n",
"nsites": 48,
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"elements": [
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],
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"density_atomic": 0.07995102203515661,
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"volume_molar": 7.532287401344168,
"formula_full": "Ca12 Si6 H4 O26",
"formula_reduced": "Ca6Si3H2O13",
"formula_anonymous": "A2B3C6D13",
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"spacegroup": 2
},
{
"id": "jvasp-38012",
"created_at": "2022-09-04T14:37:28.797270Z",
"updated_at": "2022-09-04T14:37:28.797298Z",
"structure_string": "Ba3 Si6 N2 O12\n1.0\n6.529272 -0.000375 -0.000125\n0.000585 7.567935 0.000202\n0.000447 3.783755 6.554230\nBa Si N O\n3 6 2 12\ndirect\n0.895293 0.333337 0.333334 Ba\n0.104707 0.666664 0.666665 Ba\n0.000000 0.000000 0.000000 Ba\n0.611349 0.764042 0.829379 Si\n0.611352 0.829372 0.406594 Si\n0.611350 0.406587 0.764031 Si\n0.388652 0.235959 0.170620 Si\n0.388649 0.170630 0.593405 Si\n0.388650 0.593414 0.235968 Si\n0.434459 0.333334 0.333325 N\n0.565542 0.666667 0.666674 N\n0.591439 0.016056 0.682152 O\n0.408561 0.698223 0.983953 O\n0.408558 0.317860 0.698189 O\n0.408562 0.983945 0.317847 O\n0.829547 0.360587 0.698762 O\n0.170455 0.301226 0.059355 O\n0.829546 0.698775 0.940644 O\n0.170453 0.639414 0.301237 O\n0.170453 0.059363 0.639407 O\n0.591443 0.682141 0.301810 O\n0.829548 0.940638 0.360592 O\n0.591440 0.301778 0.016046 O\n",
"nsites": 23,
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"elements": [
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],
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"density_atomic": 0.07101836900047888,
"volume": 323.85987349054597,
"volume_molar": 8.479694542068959,
"formula_full": "Ba3 Si6 N2 O12",
"formula_reduced": "Ba3Si6(NO6)2",
"formula_anonymous": "A2B3C6D12",
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},
{
"id": "jvasp-57848",
"created_at": "2022-09-04T14:36:50.030401Z",
"updated_at": "2022-09-04T14:36:50.030418Z",
"structure_string": "Ba6 Ru3 Cl2 O12\n1.0\n2.931285 -5.077134 -0.000000\n2.931285 5.077134 0.000000\n0.000000 0.000000 15.027743\nBa Ru Cl O\n6 3 2 12\ndirect\n0.666666 0.333332 0.637080 Ba\n0.333332 0.666666 0.362920 Ba\n0.333332 0.666666 0.785374 Ba\n0.666666 0.333332 0.920936 Ba\n0.333332 0.666666 0.079064 Ba\n0.666666 0.333332 0.214626 Ba\n0.000000 0.000000 0.172863 Ru\n0.000000 0.000000 0.000000 Ru\n0.000000 0.000000 0.827137 Ru\n0.333332 0.666666 0.576480 Cl\n0.666666 0.333332 0.423520 Cl\n0.159512 0.319024 0.238456 O\n0.159511 0.840487 0.238456 O\n0.844263 0.155735 0.081592 O\n0.840487 0.159511 0.761544 O\n0.155735 0.844263 0.918408 O\n0.840487 0.680975 0.761544 O\n0.155735 0.311471 0.918408 O\n0.844263 0.688527 0.081592 O\n0.688527 0.844263 0.918408 O\n0.680975 0.840487 0.238456 O\n0.311471 0.155735 0.081592 O\n0.319024 0.159512 0.761544 O\n",
"nsites": 23,
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"elements": [
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"Ru",
"Cl",
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],
"chemical_system": "Ba-Cl-O-Ru",
"density": 5.160426439209536,
"density_atomic": 0.051419447945640795,
"volume": 447.3015739942397,
"volume_molar": 11.71179582940377,
"formula_full": "Ba6 Ru3 Cl2 O12",
"formula_reduced": "Ba6Ru3(ClO6)2",
"formula_anonymous": "A2B3C6D12",
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"spacegroup": 164
},
{
"id": "jvasp-52455",
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