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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-energy_above_hull&page=977",
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{
"id": "jvasp-92289",
"created_at": "2022-09-04T14:36:20.642659Z",
"updated_at": "2022-09-04T14:36:20.642686Z",
"structure_string": "Yb1 Mn2 Si2\n1.0\n3.928988 -0.000000 0.000000\n-0.000000 3.928988 0.000000\n-1.964494 -1.964494 5.167224\nYb Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.750001 0.500000 Mn\n0.750001 0.250000 0.500000 Mn\n0.623434 0.623434 0.246866 Si\n0.376568 0.376568 0.753133 Si\n",
"nsites": 5,
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],
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{
"id": "jvasp-17220",
"created_at": "2022-09-04T14:37:44.173179Z",
"updated_at": "2022-09-04T14:37:44.173199Z",
"structure_string": "Yb1 Mn2 Si2\n1.0\n3.708963 0.000000 -1.296548\n-0.453236 3.681167 -1.296548\n-0.030298 -0.034257 5.866614\nYb Mn Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.249999 0.750000 0.499999 Mn\n0.749999 0.250000 0.499999 Mn\n0.623433 0.623434 0.246867 Si\n0.376565 0.376566 0.753131 Si\n",
"nsites": 5,
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"formula_full": "Yb1 Mn2 Si2",
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{
"id": "jvasp-114718",
"created_at": "2022-09-04T14:38:42.820864Z",
"updated_at": "2022-09-04T14:38:42.820880Z",
"structure_string": "Ca1 V1 N1\n1.0\n3.111749 -0.000000 -0.000000\n-0.000000 3.111749 0.000000\n0.000000 -0.000000 6.819653\nCa V N\n1 1 1\ndirect\n0.000000 0.000000 0.308785 Ca\n0.000000 0.000000 0.752565 V\n0.000000 0.000000 -0.010748 N\n",
"nsites": 3,
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"elements": [
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],
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"density_atomic": 0.045430745149458746,
"volume": 66.03457614728869,
"volume_molar": 13.255650419530365,
"formula_full": "Ca1 V1 N1",
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},
{
"id": "jvasp-92582",
"created_at": "2022-09-04T14:36:21.245866Z",
"updated_at": "2022-09-04T14:36:21.245881Z",
"structure_string": "Tb1 Co1 Si3\n1.0\n4.093345 0.000000 0.000000\n0.000000 4.093345 -0.000000\n-2.046672 -2.046672 4.774165\nTb Co Si\n1 1 3\ndirect\n0.003516 0.003516 0.007032 Tb\n0.660728 0.660728 0.321458 Co\n0.428666 0.428666 0.857332 Si\n0.761044 0.261045 0.522090 Si\n0.261045 0.761044 0.522090 Si\n",
"nsites": 5,
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"elements": [
"Tb",
"Co",
"Si"
],
"chemical_system": "Co-Si-Tb",
"density": 6.2714407890245525,
"density_atomic": 0.06250516125829311,
"volume": 79.99339413489804,
"volume_molar": 9.634629587010288,
"formula_full": "Tb1 Co1 Si3",
"formula_reduced": "TbCoSi3",
"formula_anonymous": "ABC3",
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"spacegroup": 107
},
{
"id": "jvasp-42982",
"created_at": "2022-09-04T14:37:26.994469Z",
"updated_at": "2022-09-04T14:37:26.994480Z",
"structure_string": "Li4 Mn4 Fe2 O12\n1.0\n4.872842 0.018773 -0.000000\n-2.432547 4.222280 0.000000\n0.000000 0.000000 10.010598\nLi Mn Fe O\n4 4 2 12\ndirect\n0.160020 0.660021 0.750000 Li\n0.339979 0.839979 0.250000 Li\n0.660020 0.160020 0.750000 Li\n0.839979 0.339979 0.250000 Li\n0.162568 0.837431 0.500000 Mn\n0.337431 0.662568 0.000000 Mn\n0.662568 0.337431 0.000000 Mn\n0.837431 0.162568 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.499999 0.500000 0.500000 Fe\n0.503162 0.162070 0.393495 O\n0.834027 0.834027 0.396607 O\n0.337928 0.996837 0.893495 O\n0.665971 0.665972 0.896606 O\n0.334028 0.334028 0.103393 O\n0.003162 0.662071 0.106505 O\n0.496836 0.837929 0.606505 O\n0.162071 0.503163 0.393495 O\n0.996836 0.337928 0.893495 O\n0.837928 0.496837 0.606505 O\n0.165972 0.165972 0.603394 O\n0.662070 0.003162 0.106505 O\n",
"nsites": 22,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.4340976148697315,
"density_atomic": 0.10657870226287089,
"volume": 206.4202278025316,
"volume_molar": 5.650416670627775,
"formula_full": "Li4 Mn4 Fe2 O12",
"formula_reduced": "Li2Mn2FeO6",
"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-59044",
"created_at": "2022-09-04T14:38:18.226974Z",
"updated_at": "2022-09-04T14:38:18.226999Z",
"structure_string": "Ca4 Nb8 O16\n1.0\n5.114132 -0.000000 0.000000\n-0.000000 5.907895 0.000000\n0.000000 0.000000 11.958302\nCa Nb O\n4 8 16\ndirect\n0.309460 0.250000 0.996197 Ca\n0.309460 0.749999 0.503802 Ca\n0.690540 0.749999 0.003802 Ca\n0.690540 0.250000 0.496197 Ca\n0.844185 0.000000 0.250000 Nb\n0.155815 0.500000 0.750000 Nb\n0.844185 0.500000 0.250000 Nb\n0.155815 0.000000 0.750000 Nb\n0.659209 0.250000 0.753877 Nb\n0.340791 0.250000 0.253877 Nb\n0.340791 0.749999 0.246123 Nb\n0.659209 0.749999 0.746123 Nb\n0.006401 0.749999 0.138813 O\n0.014155 0.250000 0.142382 O\n0.014155 0.749999 0.357618 O\n0.993599 0.749999 0.638813 O\n0.993599 0.250000 0.861186 O\n0.006401 0.250000 0.361187 O\n0.507787 0.995358 0.363177 O\n0.507787 0.504641 0.363177 O\n0.492212 0.495359 0.636823 O\n0.492212 0.504641 0.863177 O\n0.492212 0.004641 0.636823 O\n0.492212 0.995358 0.863177 O\n0.985845 0.250000 0.642382 O\n0.507787 0.495359 0.136823 O\n0.507787 0.004641 0.136823 O\n0.985845 0.749999 0.857618 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 5.329244524034999,
"density_atomic": 0.07749680765209802,
"volume": 361.30520531502145,
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"formula_full": "Ca4 Nb8 O16",
"formula_reduced": "CaNb2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.884529031428571,
"spacegroup": 57
},
{
"id": "jvasp-116906",
"created_at": "2022-09-04T14:38:47.742625Z",
"updated_at": "2022-09-04T14:38:47.742656Z",
"structure_string": "Li4 V2 Fe2 P4 O16\n1.0\n4.687853 -0.009043 0.003367\n0.009010 10.191387 -0.001666\n0.003931 -0.000766 5.963939\nLi V Fe P O\n4 2 2 4 16\ndirect\n0.002107 0.002179 -0.001042 Li\n0.001831 0.002420 0.500957 Li\n0.499970 0.495899 0.001766 Li\n0.499855 0.495611 0.498018 Li\n0.514178 0.775239 0.250142 V\n0.482869 0.226455 0.750381 V\n0.979615 0.272376 0.249557 Fe\n0.028400 0.720709 0.750185 Fe\n0.078211 0.587619 0.250005 P\n0.916351 0.404755 0.749949 P\n0.584475 0.910349 0.750069 P\n0.418837 0.097465 0.250090 P\n0.778151 0.332297 0.957732 O\n0.778353 0.332054 0.542618 O\n0.721545 0.840573 0.958144 O\n0.720826 0.839566 0.542399 O\n0.278120 0.169308 0.456296 O\n0.278191 0.167696 0.042603 O\n0.789675 0.544845 0.749798 O\n0.295290 0.955914 0.251150 O\n0.751426 0.593131 0.249955 O\n0.243613 0.404129 0.750017 O\n0.257817 0.909839 0.750687 O\n0.746405 0.099856 0.249484 O\n0.220726 0.660901 0.045631 O\n0.712837 0.051657 0.748935 O\n0.199886 0.446174 0.250191 O\n0.220427 0.660984 0.454284 O\n",
"nsites": 28,
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"elements": [
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"V",
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"P",
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],
"chemical_system": "Fe-Li-O-P-V",
"density": 3.6203890368795175,
"density_atomic": 0.0982691126158959,
"volume": 284.9318494351678,
"volume_molar": 6.128213229663238,
"formula_full": "Li4 V2 Fe2 P4 O16",
"formula_reduced": "Li2VFe(PO4)2",
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},
{
"id": "jvasp-8018",
"created_at": "2022-09-04T14:36:35.922243Z",
"updated_at": "2022-09-04T14:36:35.922269Z",
"structure_string": "Mn2 Ir2\n1.0\n3.658031 0.000000 0.000000\n0.000000 3.764966 0.000000\n0.000000 0.000000 3.764966\nMn Ir\n2 2\ndirect\n0.500000 0.500001 0.000000 Mn\n0.500000 0.000000 0.500001 Mn\n0.000000 0.500001 0.500001 Ir\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ir-Mn",
"density": 15.829932906936875,
"density_atomic": 0.07714192863825528,
"volume": 51.85247595710705,
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"formula_full": "Mn2 Ir2",
"formula_reduced": "MnIr",
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"spacegroup": 123
},
{
"id": "jvasp-67620",
"created_at": "2022-09-04T14:35:50.538332Z",
"updated_at": "2022-09-04T14:35:50.538349Z",
"structure_string": "Li1 Be1 V2\n1.0\n3.029062 0.000000 -0.000000\n0.000000 3.029062 0.000000\n-0.000000 0.000000 5.785611\nLi Be V\n1 1 2\ndirect\n0.500000 0.500000 0.726958 Li\n0.000000 0.000000 0.468270 Be\n0.000000 0.000000 0.050491 V\n0.500000 0.500000 0.254281 V\n",
"nsites": 4,
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"volume": 53.08423408744005,
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"formula_full": "Li1 Be1 V2",
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"spacegroup": 99
},
{
"id": "jvasp-74711",
"created_at": "2022-09-04T14:35:54.528362Z",
"updated_at": "2022-09-04T14:35:54.528392Z",
"structure_string": "Sc2 Be1 V1\n1.0\n-2.310100 2.310100 3.267510\n2.310100 -2.310100 3.267510\n2.310100 2.310100 -3.267510\nSc Be V\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 V\n",
"nsites": 4,
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},
{
"id": "jvasp-122516",
"created_at": "2022-09-04T14:38:54.825997Z",
"updated_at": "2022-09-04T14:38:54.826024Z",
"structure_string": "Li4 Ti2 V4 O12\n1.0\n5.716267 0.008733 -1.306951\n-0.291727 5.774299 -1.423220\n0.015629 -0.046038 6.580616\nLi Ti V O\n4 2 4 12\ndirect\n0.335082 0.849777 0.344399 Li\n0.835089 0.849778 0.344392 Li\n0.498246 0.483556 0.988936 Li\n0.998240 0.483553 0.988943 Li\n0.666669 0.666687 0.666675 Ti\n0.166660 0.666646 0.666663 Ti\n0.489486 0.010542 0.993183 V\n0.343843 0.322787 0.340154 V\n0.989538 0.010544 0.993192 V\n0.843792 0.322787 0.340147 V\n0.083547 0.088593 0.315810 O\n0.583535 0.088553 0.315812 O\n0.917361 0.890113 0.670945 O\n0.417342 0.890113 0.670948 O\n0.915969 0.443220 0.662391 O\n0.741957 0.767115 0.988142 O\n0.091371 0.566219 0.345194 O\n0.591371 0.566249 0.345189 O\n0.241957 0.767084 0.988146 O\n0.249794 0.244781 0.017523 O\n0.415987 0.443220 0.662388 O\n0.749781 0.244741 0.017525 O\n",
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"formula_full": "Li4 Ti2 V4 O12",
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},
{
"id": "jvasp-50502",
"created_at": "2022-09-04T14:37:05.464780Z",
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"structure_string": "Bi4 B4 O14\n1.0\n5.842142 0.042648 -0.043767\n2.081771 6.077719 0.049015\n2.267166 2.100690 7.567451\nBi B O\n4 4 14\ndirect\n0.302910 0.251953 0.876969 Bi\n0.774818 0.545287 0.674774 Bi\n0.225182 0.454713 0.325226 Bi\n0.697090 0.748048 0.123031 Bi\n0.257506 0.755950 0.891001 B\n0.876670 0.998898 0.710616 B\n0.123329 0.001103 0.289384 B\n0.742494 0.244051 0.108999 B\n0.616880 0.372716 0.245615 O\n0.152014 0.132565 0.380143 O\n0.294045 0.783363 0.309501 O\n0.968815 0.068048 0.168892 O\n0.828642 0.622803 0.391107 O\n0.171358 0.377197 0.608893 O\n0.383120 0.627285 0.754385 O\n0.705955 0.216638 0.690499 O\n0.847986 0.867435 0.619857 O\n0.158713 0.582125 0.053503 O\n0.841287 0.417875 0.946497 O\n0.419493 0.859603 0.922844 O\n0.031185 0.931953 0.831108 O\n0.580507 0.140398 0.077156 O\n",
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"elements": [
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],
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"density": 6.839297918755018,
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"volume": 267.8397181935489,
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"formula_full": "Bi4 B4 O14",
"formula_reduced": "Bi2B2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.883660751515152,
"spacegroup": 2
}
]
}