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{
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{
"id": "jvasp-51711",
"created_at": "2022-09-04T14:38:15.062141Z",
"updated_at": "2022-09-04T14:38:15.062167Z",
"structure_string": "Sr1 Mg2 Fe1 H8\n1.0\n2.241091 -3.881685 0.000000\n2.241091 3.881685 0.000000\n-0.000000 -0.000000 6.547043\nSr Mg Fe H\n1 2 1 8\ndirect\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333332 0.877000 Mg\n0.333332 0.666667 0.123000 Mg\n0.000000 0.000000 0.000000 Fe\n0.838247 0.161753 0.144690 H\n0.323506 0.161753 0.144690 H\n0.838246 0.676494 0.144690 H\n0.161753 0.838247 0.855309 H\n0.676494 0.838246 0.855309 H\n0.161753 0.323506 0.855309 H\n0.666667 0.333332 0.585853 H\n0.333332 0.666667 0.414147 H\n",
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{
"id": "jvasp-111955",
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"structure_string": "Mn2 P2 O8\n1.0\n4.215098 0.023794 2.911190\n1.839907 7.953899 3.480433\n0.029722 0.023277 5.123243\nMn P O\n2 2 8\ndirect\n0.198677 0.258824 0.286939 Mn\n0.787022 0.758792 0.698642 Mn\n0.162118 0.626232 0.089536 P\n0.589546 0.126220 0.662136 P\n0.038808 0.776854 0.242914 O\n0.203407 0.457364 0.334419 O\n0.274622 0.146655 0.995123 O\n0.509429 0.117177 0.420225 O\n0.495143 0.646636 0.774673 O\n0.742880 0.276821 0.538981 O\n0.920185 0.617176 0.009431 O\n0.834526 0.957336 0.703336 O\n",
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"volume": 170.63736779038956,
"volume_molar": 8.563352064580135,
"formula_full": "Mn2 P2 O8",
"formula_reduced": "MnPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 9
},
{
"id": "jvasp-53273",
"created_at": "2022-09-04T14:38:29.351271Z",
"updated_at": "2022-09-04T14:38:29.351301Z",
"structure_string": "Cu2 C2 S2 N2\n1.0\n3.783844 0.019096 10.583023\n1.850763 3.300381 10.583023\n0.032415 0.019096 11.239074\nCu C S N\n2 2 2 2\ndirect\n0.000838 0.000838 0.000838 Cu\n0.500837 0.500839 0.500837 Cu\n0.093603 0.093603 0.093603 C\n0.593602 0.593604 0.593603 C\n0.143791 0.143791 0.143791 S\n0.643790 0.643792 0.643790 S\n0.558107 0.558109 0.558108 N\n0.058108 0.058108 0.058108 N\n",
"nsites": 8,
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],
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"density_atomic": 0.057786155320449666,
"volume": 138.4414650124494,
"volume_molar": 10.42142486656982,
"formula_full": "Cu2 C2 S2 N2",
"formula_reduced": "CuCSN",
"formula_anonymous": "ABCD",
"energy_above_hull": 3.193165925,
"spacegroup": 160
},
{
"id": "jvasp-110659",
"created_at": "2022-09-04T14:38:37.411558Z",
"updated_at": "2022-09-04T14:38:37.411578Z",
"structure_string": "K2 Rb1 Y1 Br6\n1.0\n7.259742 0.000000 4.191414\n2.419914 6.844550 4.191414\n-0.000000 -0.000000 8.382828\nK Rb Y Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Y\n0.766431 0.233568 0.233568 Br\n0.233568 0.233568 0.766432 Br\n0.233568 0.766432 0.766432 Br\n0.233568 0.766432 0.233568 Br\n0.766431 0.233568 0.766431 Br\n0.766431 0.766432 0.233568 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Br"
],
"chemical_system": "Br-K-Rb-Y",
"density": 2.9180996902070917,
"density_atomic": 0.024007302095900924,
"volume": 416.53993272769407,
"volume_molar": 25.084621070471044,
"formula_full": "K2 Rb1 Y1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-47654",
"created_at": "2022-09-04T14:36:59.613091Z",
"updated_at": "2022-09-04T14:36:59.613116Z",
"structure_string": "Li8 Fe2 Si4 O14\n1.0\n0.000000 5.403579 0.000000\n-6.641914 2.701790 0.063587\n-0.581060 0.000000 7.989488\nLi Fe Si O\n8 2 4 14\ndirect\n0.737189 0.847558 0.876214 Li\n0.415253 0.847558 0.376214 Li\n0.881736 0.585394 0.592850 Li\n0.532871 0.585394 0.092850 Li\n0.126305 0.445188 0.945810 Li\n0.428507 0.445188 0.445810 Li\n0.186858 0.994315 0.023287 Li\n0.818827 0.994315 0.523287 Li\n0.688317 0.299933 0.797369 Fe\n0.011751 0.299933 0.297369 Fe\n0.258155 0.148576 0.669961 Si\n0.593270 0.148576 0.169961 Si\n0.306765 0.726626 0.738622 Si\n0.966610 0.726626 0.238622 Si\n0.578965 0.088738 0.707528 O\n0.214034 0.943384 0.602301 O\n0.842583 0.943384 0.102301 O\n0.427129 0.781420 0.905535 O\n0.791453 0.781420 0.405535 O\n0.045557 0.670887 0.772129 O\n0.283556 0.670887 0.272129 O\n0.539651 0.550033 0.640628 O\n0.910318 0.550033 0.140628 O\n0.148263 0.330690 0.519455 O\n0.521049 0.330690 0.019455 O\n0.080482 0.218234 0.837997 O\n0.701284 0.218234 0.337997 O\n0.332298 0.088738 0.207528 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Fe-Li-O-Si",
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"density_atomic": 0.09771625641600606,
"volume": 286.5439285843697,
"volume_molar": 6.162885256637364,
"formula_full": "Li8 Fe2 Si4 O14",
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{
"id": "jvasp-34199",
"created_at": "2022-09-04T14:37:07.490913Z",
"updated_at": "2022-09-04T14:37:07.490930Z",
"structure_string": "Rb2 C4 O4\n1.0\n4.458250 0.047975 0.232598\n0.248007 5.718639 2.593878\n0.118032 -0.091164 6.282576\nRb C O\n2 4 4\ndirect\n0.697623 0.655995 0.655995 Rb\n0.302377 0.344006 0.344006 Rb\n0.104854 0.158356 0.943372 C\n0.895147 0.056633 0.841644 C\n0.895146 0.841644 0.056629 C\n0.104852 0.943367 0.158357 C\n0.227331 0.351001 0.872850 O\n0.227334 0.872850 0.351000 O\n0.772666 0.127150 0.649001 O\n0.772669 0.649000 0.127151 O\n",
"nsites": 10,
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"elements": [
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"density": 2.918462105486419,
"density_atomic": 0.06210911740938759,
"volume": 161.00695706373912,
"volume_molar": 9.696065587771132,
"formula_full": "Rb2 C4 O4",
"formula_reduced": "Rb(CO)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 3.1757393999999994,
"spacegroup": 12
},
{
"id": "jvasp-10919",
"created_at": "2022-09-04T14:37:11.840037Z",
"updated_at": "2022-09-04T14:37:11.840052Z",
"structure_string": "Ca1 Cr2 F10\n1.0\n5.114720 -0.038047 1.911184\n1.094021 4.996492 1.911184\n-0.027920 -0.022298 7.407364\nCa Cr F\n1 2 10\ndirect\n0.458011 0.541988 0.250000 Ca\n0.010434 0.009527 0.991274 Cr\n0.990473 0.989565 0.508725 Cr\n0.811786 0.733193 0.625380 F\n0.266806 0.188213 0.874618 F\n0.175720 0.263554 0.377970 F\n0.736446 0.824280 0.122029 F\n0.924939 0.075060 0.749999 F\n0.079620 0.920379 0.250000 F\n0.762452 0.309297 0.038358 F\n0.690702 0.237548 0.461641 F\n0.244890 0.694192 0.978252 F\n0.305807 0.755109 0.521746 F\n",
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"elements": [
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],
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"density": 2.918783760032968,
"density_atomic": 0.06840363768866557,
"volume": 190.04837226886386,
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"formula_full": "Ca1 Cr2 F10",
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"formula_anonymous": "AB2C10",
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{
"id": "jvasp-94414",
"created_at": "2022-09-04T14:36:02.176779Z",
"updated_at": "2022-09-04T14:36:02.176804Z",
"structure_string": "Ce1 Mg5\n1.0\n5.806108 0.000000 0.000000\n-2.903054 5.028237 -0.000000\n-0.000000 -0.000000 5.097505\nCe Mg\n1 5\ndirect\n0.000000 0.000000 0.500000 Ce\n0.610073 -0.000000 -0.000000 Mg\n0.389928 0.389927 0.000000 Mg\n0.000001 0.610073 0.000000 Mg\n0.666668 0.333333 0.500000 Mg\n0.333334 0.666667 0.500000 Mg\n",
"nsites": 6,
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],
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"density_atomic": 0.04031742071439009,
"volume": 148.81904381989597,
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"formula_full": "Ce1 Mg5",
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{
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"created_at": "2022-09-04T14:38:17.881453Z",
"updated_at": "2022-09-04T14:38:17.881478Z",
"structure_string": "K2 Ag1 Sb1 Cl6\n1.0\n6.478854 -0.000000 3.740568\n2.159618 6.108322 3.740568\n-0.000000 -0.000000 7.481136\nK Ag Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500001 Ag\n0.000000 0.000000 0.000000 Sb\n0.750098 0.249901 0.249902 Cl\n0.249902 0.249901 0.750099 Cl\n0.249902 0.750098 0.750099 Cl\n0.249902 0.750098 0.249902 Cl\n0.750098 0.249901 0.750099 Cl\n0.750098 0.750098 0.249902 Cl\n",
"nsites": 10,
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],
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"formula_full": "K2 Ag1 Sb1 Cl6",
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{
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"created_at": "2022-09-04T14:38:48.480328Z",
"updated_at": "2022-09-04T14:38:48.480360Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n5.688523 0.020959 -0.000322\n-2.200068 6.629143 0.000890\n0.000282 -0.000960 7.739066\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.500005 -0.000001 0.499999 Na\n0.499993 0.000001 -0.000001 Na\n0.480478 0.471780 0.749986 Na\n0.519519 0.528219 0.250007 Na\n0.000004 0.500002 0.000000 Mn\n-0.000004 0.499998 0.500000 Mn\n0.950176 0.881638 0.749998 P\n0.049824 0.118364 0.250007 P\n0.901991 0.185430 0.750002 H\n0.098006 0.814569 0.250003 H\n0.915493 0.766108 0.915823 O\n0.084513 0.233894 0.415833 O\n0.084530 0.233906 0.084187 O\n0.204352 0.965146 0.250009 O\n0.795647 0.034854 0.749998 O\n0.915464 0.766093 0.584178 O\n0.372599 0.662801 0.492864 F\n0.055605 0.391401 0.750002 F\n0.944392 0.608598 0.250000 F\n0.235000 0.031342 0.749990 F\n0.764998 0.968658 0.249996 F\n0.627392 0.337196 0.507130 F\n0.372606 0.662806 0.007161 F\n0.627403 0.337196 0.992833 F\n",
"nsites": 24,
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],
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{
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"updated_at": "2022-09-04T14:35:55.506931Z",
"structure_string": "Ti1 Be2 Cl1\n1.0\n3.292969 -0.000000 0.000000\n0.000000 3.292969 0.000000\n0.000000 0.000000 5.315155\nTi Be Cl\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Cl\n",
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},
{
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"created_at": "2022-09-04T14:37:06.457848Z",
"updated_at": "2022-09-04T14:37:06.457874Z",
"structure_string": "Cu2 C2 Cl2 O2\n1.0\n3.631120 0.000000 0.000000\n0.000000 4.916052 0.000000\n0.000000 0.000000 8.092151\nCu C Cl O\n2 2 2 2\ndirect\n0.500000 0.501451 0.148287 Cu\n0.000000 0.001451 0.851713 Cu\n0.000000 0.216680 0.669731 C\n0.500000 0.716680 0.330269 C\n0.000000 0.190722 0.120952 Cl\n0.500000 0.690722 0.879048 Cl\n0.000000 0.346546 0.551661 O\n0.500000 0.846546 0.448339 O\n",
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"formula_full": "Cu2 C2 Cl2 O2",
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"spacegroup": 31
}
]
}