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{
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{
"id": "jvasp-9130",
"created_at": "2022-09-04T14:38:34.773903Z",
"updated_at": "2022-09-04T14:38:34.773930Z",
"structure_string": "Mg4 O8\n1.0\n4.869115 -0.000000 0.000000\n-0.000000 4.869115 0.000000\n-0.000000 0.000000 4.869115\nMg O\n4 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.410472 0.089528 0.910473 O\n0.089528 0.910473 0.410472 O\n0.910473 0.410472 0.089528 O\n0.589529 0.589529 0.589529 O\n0.410472 0.410472 0.410472 O\n0.089528 0.589529 0.910473 O\n0.910473 0.089528 0.589529 O\n0.589529 0.910473 0.089528 O\n",
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"formula_full": "Mg4 O8",
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{
"id": "jvasp-108180",
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"updated_at": "2022-09-04T14:38:01.299445Z",
"structure_string": "Co2 O4\n1.0\n2.413954 0.465401 1.375970\n1.583729 9.173886 2.712279\n-0.029027 0.473330 2.777200\nCo O\n2 4\ndirect\n0.499982 0.500007 0.499945 Co\n0.000017 -0.000007 0.000057 Co\n0.776935 0.888995 0.777070 O\n0.276899 0.389004 0.276966 O\n0.723065 0.611007 0.722924 O\n0.223095 0.110995 0.223043 O\n",
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{
"id": "jvasp-92454",
"created_at": "2022-09-04T14:35:46.111565Z",
"updated_at": "2022-09-04T14:35:46.111591Z",
"structure_string": "Co2 O4\n1.0\n-1.416135 2.443064 0.006397\n-1.258082 -2.386012 8.400564\n1.407561 2.447558 -0.044812\nCo O\n2 4\ndirect\n0.000358 0.003334 0.002774 Co\n0.000317 0.503331 0.502548 Co\n0.666958 0.392567 0.058269 O\n0.667002 0.892568 0.558489 O\n0.333699 0.114103 0.447080 O\n0.333666 0.614099 0.946843 O\n",
"nsites": 6,
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"elements": [
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"volume": 57.71713847739083,
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"formula_full": "Co2 O4",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
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"spacegroup": 164
},
{
"id": "jvasp-112155",
"created_at": "2022-09-04T14:38:43.636876Z",
"updated_at": "2022-09-04T14:38:43.636902Z",
"structure_string": "Hf1 H6 C5 O4\n1.0\n3.622709 0.066865 -0.340052\n-0.533939 4.805114 -1.321658\n-0.418088 -0.385534 8.970439\nHf H C O\n1 6 5 4\ndirect\n0.273615 0.215276 0.267383 Hf\n0.828622 0.412906 0.977946 H\n0.244526 0.313157 0.907702 H\n0.896691 0.870135 0.701903 H\n0.477200 0.946584 0.760070 H\n0.556272 0.421225 0.703525 H\n-0.023281 0.336764 0.637140 H\n0.462890 0.849434 0.515246 C\n0.663129 0.991414 0.679099 C\n0.169250 0.731310 0.922422 C\n0.794585 0.303714 0.719455 C\n0.003354 0.430770 0.889780 C\n0.369041 -0.005073 0.420968 O\n0.380125 0.585553 0.469552 O\n0.172248 0.882474 0.065965 O\n0.766470 0.322667 0.224137 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-H-Hf-O",
"density": 3.3293437304336018,
"density_atomic": 0.10395597241829845,
"volume": 153.91131098864756,
"volume_molar": 5.792972370811064,
"formula_full": "Hf1 H6 C5 O4",
"formula_reduced": "HfH6C5O4",
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"spacegroup": 1
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{
"id": "jvasp-108832",
"created_at": "2022-09-04T14:37:56.496824Z",
"updated_at": "2022-09-04T14:37:56.496852Z",
"structure_string": "Na1 Ni2 O3\n1.0\n2.968787 0.001012 -0.000509\n-1.483913 2.563738 -0.003022\n-0.001245 -0.012703 7.581565\nNa Ni O\n1 2 3\ndirect\n0.999999 -0.000002 0.499999 Na\n0.332093 0.664707 0.163454 Ni\n0.667909 0.335295 0.836546 Ni\n0.334798 0.669121 0.708204 O\n0.000007 0.000002 0.000000 O\n0.665201 0.330880 0.291797 O\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.41970377878778,
"density_atomic": 0.1039572948205062,
"volume": 57.71600742746977,
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"formula_full": "Na1 Ni2 O3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 164
},
{
"id": "jvasp-41189",
"created_at": "2022-09-04T14:37:39.467933Z",
"updated_at": "2022-09-04T14:37:39.467956Z",
"structure_string": "Mg6 Tc2 H14\n1.0\n2.413178 -4.179747 0.000000\n2.413178 4.179747 -0.000000\n0.000000 0.000000 10.490303\nMg Tc H\n6 2 14\ndirect\n0.666668 0.333333 0.931741 Mg\n0.000000 0.000000 0.750000 Mg\n0.666668 0.333333 0.568259 Mg\n0.333333 0.666668 0.431741 Mg\n0.000000 0.000000 0.250000 Mg\n0.333333 0.666668 0.068259 Mg\n0.000000 0.000000 0.000000 Tc\n0.000000 0.000000 0.500000 Tc\n0.830841 0.661682 0.099483 H\n0.333333 0.666668 0.250000 H\n0.830841 0.661682 0.400517 H\n0.830841 0.169160 0.400517 H\n0.338319 0.169160 0.400517 H\n0.661682 0.830841 0.599483 H\n0.169160 0.338319 0.900517 H\n0.169160 0.338319 0.599483 H\n0.666668 0.333333 0.750000 H\n0.338319 0.169160 0.099483 H\n0.661682 0.830841 0.900517 H\n0.169160 0.830841 0.900517 H\n0.169160 0.830841 0.599483 H\n0.830841 0.169160 0.099483 H\n",
"nsites": 22,
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"elements": [
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"Tc",
"H"
],
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"density": 2.7929935238457193,
"density_atomic": 0.103959767749242,
"volume": 211.62032655811132,
"volume_molar": 5.79276088277324,
"formula_full": "Mg6 Tc2 H14",
"formula_reduced": "Mg3TcH7",
"formula_anonymous": "AB3C7",
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"spacegroup": 194
},
{
"id": "jvasp-39372",
"created_at": "2022-09-04T14:37:54.035522Z",
"updated_at": "2022-09-04T14:37:54.035548Z",
"structure_string": "Ni3 H1\n1.0\n-0.000000 2.679487 2.679487\n2.679487 -0.000000 2.679487\n2.679487 2.679487 -0.000000\nNi H\n3 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500003 0.500003 0.500003 Ni\n0.250000 0.250000 0.250000 Ni\n0.750001 0.750001 0.750001 H\n",
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"elements": [
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],
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"density": 7.64281971606146,
"density_atomic": 0.10396209740376967,
"volume": 38.475560804287504,
"volume_molar": 5.792631074583954,
"formula_full": "Ni3 H1",
"formula_reduced": "Ni3H",
"formula_anonymous": "AB3",
"energy_above_hull": 1.5494268,
"spacegroup": 225
},
{
"id": "jvasp-112847",
"created_at": "2022-09-04T14:38:44.411977Z",
"updated_at": "2022-09-04T14:38:44.411996Z",
"structure_string": "Li2 Mn3 Cr1 O8\n1.0\n4.991560 0.018782 2.891052\n1.675364 4.702040 2.891052\n0.026524 0.018782 5.768288\nLi Mn Cr O\n2 3 1 8\ndirect\n0.123792 0.123792 0.123792 Li\n0.876207 0.876208 0.876209 Li\n-0.000001 0.500000 0.500001 Mn\n0.500000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Cr\n0.262189 0.262189 0.262190 O\n0.714788 0.258465 0.258465 O\n0.258464 0.258465 0.714789 O\n0.258464 0.714788 0.258465 O\n0.741534 0.285211 0.741536 O\n0.741534 0.741535 0.285212 O\n0.737809 0.737810 0.737811 O\n0.285210 0.741535 0.741536 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
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"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.422967901911792,
"density_atomic": 0.10396246360866025,
"volume": 134.6639884631762,
"volume_molar": 5.792610670201879,
"formula_full": "Li2 Mn3 Cr1 O8",
"formula_reduced": "Li2Mn3CrO8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-90635",
"created_at": "2022-09-04T14:36:15.267053Z",
"updated_at": "2022-09-04T14:36:15.267070Z",
"structure_string": "Mg3 Fe1 O4\n1.0\n4.253317 0.000000 0.000000\n0.000000 4.253317 0.000000\n-0.000000 -0.000000 4.253317\nMg Fe O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 76.94550525573001,
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"formula_full": "Mg3 Fe1 O4",
"formula_reduced": "Mg3FeO4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 1.22303458125,
"spacegroup": 221
},
{
"id": "jvasp-44060",
"created_at": "2022-09-04T14:36:48.273594Z",
"updated_at": "2022-09-04T14:36:48.273621Z",
"structure_string": "Li2 Fe3 W1 O8\n1.0\n5.672472 -0.094554 -0.066859\n2.754350 4.959781 -0.066859\n2.754350 1.590225 4.698413\nLi Fe W O\n2 3 1 8\ndirect\n0.124477 0.124477 0.124477 Li\n0.875523 0.875525 0.875522 Li\n0.000000 0.500001 0.500000 Fe\n0.500000 0.000001 0.500000 Fe\n0.500000 0.500000 -0.000000 Fe\n0.500000 0.500001 0.499999 W\n0.264909 0.264910 0.264909 O\n0.256637 0.256638 0.726876 O\n0.256637 0.726877 0.256637 O\n0.726876 0.256638 0.256637 O\n0.273123 0.743364 0.743362 O\n0.743363 0.273125 0.743362 O\n0.743363 0.743364 0.273123 O\n0.735090 0.735092 0.735090 O\n",
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"elements": [
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],
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"density": 6.082877440345943,
"density_atomic": 0.10397261655994922,
"volume": 134.650838491958,
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"formula_full": "Li2 Fe3 W1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-112228",
"created_at": "2022-09-04T14:38:42.200195Z",
"updated_at": "2022-09-04T14:38:42.200228Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n5.151120 0.108020 0.995116\n0.838588 5.580411 2.409430\n0.234191 0.115353 6.130615\nSn H C F\n2 8 4 4\ndirect\n0.412881 0.342053 0.576878 Sn\n0.912882 0.823867 0.095064 Sn\n0.083147 0.393043 0.079799 H\n0.296203 0.775989 0.592060 H\n0.484300 0.593437 0.829953 H\n0.898101 0.568205 0.839214 H\n0.398135 0.086216 0.321201 H\n0.796265 0.839062 0.528967 H\n-0.015670 0.076975 0.346409 H\n0.583148 0.326829 0.146060 H\n0.315643 0.603916 0.747102 C\n0.063160 0.564042 0.923630 C\n0.563181 0.170640 0.317046 C\n0.815681 0.994116 0.356901 C\n0.209925 0.066813 0.856205 F\n0.543101 0.685810 0.229379 F\n0.709909 0.103250 0.819838 F\n0.043112 0.476381 0.438764 F\n",
"nsites": 18,
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],
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"volume": 173.09647666292804,
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"formula_full": "Sn2 H8 C4 F4",
"formula_reduced": "SnH4(CF)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 9
},
{
"id": "jvasp-112188",
"created_at": "2022-09-04T14:38:44.075492Z",
"updated_at": "2022-09-04T14:38:44.075518Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n5.151551 0.109811 0.992722\n0.837325 5.580919 2.408254\n0.236630 0.115782 6.130293\nSn H C F\n2 8 4 4\ndirect\n0.444353 0.531875 0.525746 Sn\n0.944362 0.050058 0.007564 Sn\n0.959096 0.305815 0.263373 H\n0.372913 0.280525 0.272648 H\n0.561024 0.097970 0.510533 H\n0.774019 0.480861 0.022770 H\n0.273974 0.547088 0.956525 H\n0.872892 0.797020 0.756153 H\n0.061037 0.034901 0.573658 H\n0.459073 0.787683 0.781496 H\n0.541575 0.270035 0.355499 C\n0.794045 0.309910 0.178975 C\n0.294017 0.703296 0.785579 C\n0.041563 0.879843 0.745700 C\n0.147556 0.770734 0.282667 F\n0.814077 0.397505 0.663906 F\n0.647533 0.807019 0.246475 F\n0.314098 0.188197 0.873198 F\n",
"nsites": 18,
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"elements": [
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],
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"volume": 173.09604039734208,
"volume_molar": 5.791159557063558,
"formula_full": "Sn2 H8 C4 F4",
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}
]
}