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{
"id": "mp-19003",
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"structure_string": "Mg2 V4 O10\n1.0\n1.862401 -5.097647 0.000000\n1.862401 5.097647 0.000000\n0.000000 0.000000 11.210488\nMg V O\n2 4 10\ndirect\n0.108585 0.891415 0.750000 Mg\n0.891415 0.108585 0.250000 Mg\n0.798968 0.201032 0.597886 V\n0.201032 0.798968 0.402114 V\n0.201032 0.798968 0.097886 V\n0.798968 0.201032 0.902114 V\n0.303957 0.696043 0.250000 O\n0.696043 0.303957 0.750000 O\n0.764431 0.235569 0.077394 O\n0.235569 0.764431 0.922606 O\n0.235569 0.764431 0.577394 O\n0.764431 0.235569 0.422606 O\n0.958870 0.041130 0.627877 O\n0.041130 0.958870 0.372123 O\n0.958870 0.041130 0.872123 O\n0.041130 0.958870 0.127877 O\n",
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"spacegroup": 63
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{
"id": "mp-12696",
"created_at": "2022-09-04T14:45:59.395770Z",
"structure_string": "Y3 Mg3 Pd3\n1.0\n3.735690 -6.470404 0.000000\n3.735690 6.470404 0.000000\n0.000000 0.000000 4.092232\nY Mg Pd\n3 3 3\ndirect\n0.411730 0.411730 0.500000 Y\n0.000000 0.588270 0.500000 Y\n0.588270 0.000000 0.500000 Y\n0.755208 0.755208 0.000000 Mg\n0.244792 0.000000 0.000000 Mg\n0.000000 0.244792 0.000000 Mg\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
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"updated_at": "2021-11-28T01:37:18.306000Z",
"spacegroup": 189
},
{
"id": "mp-1203210",
"created_at": "2022-09-04T14:45:56.290300Z",
"structure_string": "Zn4 Te4 H48 Se12 N16\n1.0\n6.798332 0.000000 0.000000\n0.000000 13.381338 0.000000\n0.000000 0.000000 13.618090\nZn Te H Se N\n4 4 48 12 16\ndirect\n0.972742 0.436488 0.774905 Zn\n0.027258 0.936488 0.225095 Zn\n0.972742 0.936488 0.725095 Zn\n0.027258 0.436488 0.274905 Zn\n0.388934 0.235291 0.554242 Te\n0.611066 0.735291 0.445758 Te\n0.388934 0.735291 0.945758 Te\n0.611066 0.235291 0.054242 Te\n0.713833 0.287521 0.749872 H\n0.286167 0.787521 0.250128 H\n0.713833 0.787521 0.750128 H\n0.286167 0.287521 0.249872 H\n0.920781 0.267302 0.690168 H\n0.079219 0.767302 0.309832 H\n0.920781 0.767302 0.809832 H\n0.079219 0.267302 0.190168 H\n0.910017 0.252970 0.812356 H\n0.089983 0.752970 0.187644 H\n0.910017 0.752970 0.687644 H\n0.089983 0.252970 0.312356 H\n0.001733 0.568982 0.627441 H\n0.998267 0.068982 0.372559 H\n0.001733 0.068982 0.872559 H\n0.998267 0.568982 0.127441 H\n0.113621 0.462748 0.602580 H\n0.886379 0.962748 0.397420 H\n0.113621 0.962748 0.897420 H\n0.886379 0.462748 0.102580 H\n0.868351 0.470671 0.597108 H\n0.131649 0.970671 0.402892 H\n0.868351 0.970671 0.902892 H\n0.131649 0.470671 0.097108 H\n0.270397 0.415910 0.901247 H\n0.729603 0.915910 0.098753 H\n0.270397 0.915910 0.598753 H\n0.729603 0.415910 0.401247 H\n0.308849 0.350487 0.800159 H\n0.691151 0.850487 0.199841 H\n0.308849 0.850487 0.699841 H\n0.691151 0.350487 0.300159 H\n0.337356 0.474462 0.799985 H\n0.662644 0.974462 0.200015 H\n0.337356 0.974462 0.700015 H\n0.662644 0.474462 0.299985 H\n0.743623 0.482841 0.920229 H\n0.256377 0.982841 0.079771 H\n0.743623 0.982841 0.579771 H\n0.256377 0.482841 0.420229 H\n0.892467 0.578434 0.897405 H\n0.107533 0.078434 0.102595 H\n0.892467 0.078434 0.602595 H\n0.107533 0.578434 0.397405 H\n0.696690 0.559548 0.827989 H\n0.303310 0.059548 0.172011 H\n0.696690 0.059548 0.672011 H\n0.303310 0.559548 0.327989 H\n0.467061 0.420029 0.564132 Se\n0.532939 0.920029 0.435868 Se\n0.467061 0.920029 0.935868 Se\n0.532939 0.420029 0.064132 Se\n0.400812 0.174228 0.730185 Se\n0.599188 0.674228 0.269815 Se\n0.400812 0.674228 0.769815 Se\n0.599188 0.174228 0.230185 Se\n0.028081 0.229956 0.509392 Se\n0.971919 0.729956 0.490608 Se\n0.028081 0.729956 0.990608 Se\n0.971919 0.229956 0.009392 Se\n0.864108 0.296460 0.754583 N\n0.135892 0.796460 0.245417 N\n0.864108 0.796460 0.745417 N\n0.135892 0.296460 0.254583 N\n0.989909 0.493118 0.635912 N\n0.010091 0.993118 0.364088 N\n0.989909 0.993118 0.864088 N\n0.010091 0.493118 0.135912 N\n0.251896 0.417027 0.826395 N\n0.748104 0.917027 0.173605 N\n0.251896 0.917027 0.673605 N\n0.748104 0.417027 0.326395 N\n0.809278 0.523086 0.864148 N\n0.190722 0.023086 0.135852 N\n0.809278 0.023086 0.635852 N\n0.190722 0.523086 0.364148 N\n",
"nsites": 84,
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"elements": [
"Zn",
"Te",
"H",
"Se",
"N"
],
"chemical_system": "H-N-Se-Te-Zn",
"density": 2.670115104671094,
"density_atomic": 0.06780491495029675,
"volume": 1238.8482466436951,
"volume_molar": 8.881569668532775,
"formula_full": "Zn4 Te4 H48 Se12 N16",
"formula_reduced": "ZnTeH12Se3N4",
"formula_anonymous": "ABC3D4E12",
"energy": -396.65434871,
"energy_per_atom": -4.722075579880952,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:11.119000Z",
"spacegroup": 29
},
{
"id": "mp-22660",
"created_at": "2022-09-04T14:46:03.289809Z",
"structure_string": "In1 Ag1 O2\n1.0\n6.473130 -1.666402 0.000000\n6.473130 1.666402 0.000000\n6.044142 0.000000 2.854234\nIn Ag O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ag\n0.890018 0.890018 0.890018 O\n0.109982 0.109982 0.109982 O\n",
"nsites": 4,
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"elements": [
"In",
"Ag",
"O"
],
"chemical_system": "Ag-In-O",
"density": 6.868134425828095,
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"volume": 61.576312569920304,
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"formula_full": "In1 Ag1 O2",
"formula_reduced": "InAgO2",
"formula_anonymous": "ABC2",
"energy": -21.06669921,
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"total_magnetization": 3.62e-05,
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"updated_at": "2021-11-28T01:37:19.405000Z",
"spacegroup": 166
},
{
"id": "mp-780738",
"created_at": "2022-09-04T14:46:05.489745Z",
"structure_string": "H8 W2 N2 Cl12\n1.0\n3.122829 6.028336 0.000000\n-3.122829 6.028336 0.000000\n0.000000 2.322973 11.976118\nH W N Cl\n8 2 2 12\ndirect\n0.987176 0.995493 0.320353 H\n0.115561 0.742722 0.254454 H\n0.995493 0.987176 0.820353 H\n0.742722 0.115561 0.754454 H\n0.257278 0.884439 0.245546 H\n0.004507 0.012824 0.179647 H\n0.884439 0.257278 0.745546 H\n0.012824 0.004507 0.679647 H\n0.000000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.091902 0.908098 0.250000 N\n0.908098 0.091902 0.750000 N\n0.522452 0.311914 0.396916 Cl\n0.311914 0.522452 0.896916 Cl\n0.791745 0.908330 0.034375 Cl\n0.196953 0.379033 0.163550 Cl\n0.620967 0.803047 0.336450 Cl\n0.908330 0.791745 0.534375 Cl\n0.091670 0.208255 0.465625 Cl\n0.379033 0.196953 0.663550 Cl\n0.803047 0.620967 0.836450 Cl\n0.208255 0.091670 0.965625 Cl\n0.688086 0.477548 0.103084 Cl\n0.477548 0.688086 0.603084 Cl\n",
"nsites": 24,
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"elements": [
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"N",
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],
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"formula_full": "H8 W2 N2 Cl12",
"formula_reduced": "H4WNCl6",
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"energy": -117.44117995,
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"spacegroup": 15
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{
"id": "mp-559376",
"created_at": "2022-09-04T14:45:56.318551Z",
"structure_string": "Na16 Ca8 P8 O32 F8\n1.0\n7.169151 0.000000 0.000000\n0.000000 10.779832 0.000000\n0.000000 5.379691 12.329182\nNa Ca P O F\n16 8 8 32 8\ndirect\n0.746112 0.913099 0.910035 Na\n0.727256 0.823528 0.587604 Na\n0.018847 0.432182 0.330548 Na\n0.772744 0.323528 0.587604 Na\n0.518847 0.067818 0.669452 Na\n0.753888 0.413099 0.910035 Na\n0.246112 0.586901 0.089965 Na\n0.476584 0.790274 0.164031 Na\n0.523416 0.209726 0.835969 Na\n0.272744 0.176472 0.412396 Na\n0.481153 0.932182 0.330548 Na\n0.981153 0.567818 0.669452 Na\n0.227256 0.676472 0.412396 Na\n0.023416 0.290274 0.164031 Na\n0.976584 0.709726 0.835969 Na\n0.253888 0.086901 0.089965 Na\n0.987718 0.028890 0.669027 Ca\n0.506044 0.722888 0.827250 Ca\n0.993956 0.222888 0.827250 Ca\n0.512282 0.528890 0.669027 Ca\n0.006044 0.777112 0.172750 Ca\n0.493956 0.277112 0.172750 Ca\n0.012282 0.971110 0.330973 Ca\n0.487718 0.471110 0.330973 Ca\n0.740587 0.645299 0.413311 P\n0.240587 0.854701 0.586689 P\n0.256189 0.439322 0.915794 P\n0.243811 0.939322 0.915794 P\n0.759413 0.145299 0.413311 P\n0.756189 0.060678 0.084206 P\n0.743811 0.560678 0.084206 P\n0.259413 0.354701 0.586689 P\n0.731815 0.636241 0.531422 O\n0.550102 0.694451 0.354590 O\n0.449898 0.305549 0.645410 O\n0.077613 0.416397 0.859581 O\n0.050102 0.805549 0.645410 O\n0.231815 0.863759 0.468578 O\n0.577613 0.083603 0.140419 O\n0.932522 0.072304 0.147894 O\n0.949898 0.194451 0.354590 O\n0.400122 0.755091 0.649600 O\n0.067478 0.927696 0.852106 O\n0.768185 0.136241 0.531422 O\n0.224749 0.498465 0.586173 O\n0.567478 0.572304 0.147894 O\n0.767600 0.166684 0.964878 O\n0.775251 0.501535 0.413827 O\n0.599878 0.244909 0.350400 O\n0.422387 0.916397 0.859581 O\n0.724749 0.001535 0.413827 O\n0.922387 0.583603 0.140419 O\n0.900122 0.744909 0.350400 O\n0.232400 0.833316 0.035122 O\n0.099878 0.255091 0.649600 O\n0.248841 0.085080 0.915237 O\n0.432522 0.427696 0.852106 O\n0.268185 0.363759 0.468578 O\n0.267600 0.333316 0.035122 O\n0.275251 0.998465 0.586173 O\n0.732400 0.666684 0.964878 O\n0.748841 0.414920 0.084763 O\n0.251159 0.585080 0.915237 O\n0.751159 0.914920 0.084763 O\n0.769678 0.384240 0.736448 F\n0.273807 0.378471 0.241382 F\n0.726193 0.621529 0.758618 F\n0.230322 0.615760 0.263552 F\n0.730322 0.884240 0.736448 F\n0.773807 0.121529 0.758618 F\n0.269678 0.115760 0.263552 F\n0.226193 0.878471 0.241382 F\n",
"nsites": 72,
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],
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"density": 2.7887808110887478,
"density_atomic": 0.07556462170387496,
"volume": 952.8268437861819,
"volume_molar": 7.9695241294262775,
"formula_full": "Na16 Ca8 P8 O32 F8",
"formula_reduced": "Na2CaPO4F",
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"energy": -472.47446696,
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"updated_at": "2021-11-28T01:37:09.265000Z",
"spacegroup": 14
},
{
"id": "mp-622591",
"created_at": "2022-09-04T14:46:01.426582Z",
"structure_string": "Ba4 Tb4 F24\n1.0\n7.522837 0.000000 0.000000\n-3.506147 8.079623 0.000000\n-1.026059 -2.507649 8.522895\nBa Tb F\n4 4 24\ndirect\n0.288029 0.765822 0.542697 Ba\n0.298713 0.315919 0.767439 Ba\n0.711971 0.234178 0.457303 Ba\n0.701287 0.684081 0.232561 Ba\n0.770266 0.217942 0.938138 Tb\n0.174435 0.262042 0.275928 Tb\n0.229734 0.782058 0.061862 Tb\n0.825565 0.737958 0.724072 Tb\n0.090133 0.965116 0.693853 F\n0.402140 0.627602 0.995734 F\n0.909867 0.034884 0.306147 F\n0.239914 0.046469 0.141304 F\n0.760086 0.953531 0.858696 F\n0.089647 0.756214 0.269266 F\n0.878730 0.610423 0.497179 F\n0.129290 0.720810 0.796111 F\n0.489097 0.628522 0.701450 F\n0.313623 0.178406 0.467562 F\n0.095680 0.240258 0.014605 F\n0.307043 0.547735 0.289620 F\n0.692957 0.452265 0.710380 F\n0.597860 0.372398 0.004266 F\n0.870710 0.279190 0.203889 F\n0.519199 0.102121 0.718041 F\n0.500000 0.000000 0.000000 F\n0.904320 0.759742 0.985395 F\n0.910353 0.243786 0.730734 F\n0.480801 0.897879 0.281959 F\n0.510903 0.371478 0.298550 F\n0.000000 0.500000 0.000000 F\n0.121270 0.389577 0.502821 F\n0.686377 0.821594 0.532438 F\n",
"nsites": 32,
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"elements": [
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],
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"density": 5.260053205486387,
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"volume": 518.0359349492745,
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"formula_full": "Ba4 Tb4 F24",
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{
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