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{
"id": "mp-627405",
"created_at": "2022-09-04T14:48:31.428326Z",
"structure_string": "La11 Ni4 Ge6\n1.0\n4.416748 0.000284 -0.000458\n-2.207727 8.944379 -2.624039\n-0.001515 -0.031176 14.283377\nLa Ni Ge\n11 4 6\ndirect\n0.905850 0.810364 0.216010 La\n0.858891 0.712199 0.649252 La\n0.214745 0.431556 0.100206 La\n0.548240 0.097006 0.125883 La\n0.336815 0.677762 0.407614 La\n0.452839 0.903047 0.875025 La\n0.000531 0.999458 0.500639 La\n0.143959 0.287823 0.352104 La\n0.784580 0.568693 0.900290 La\n0.662104 0.322380 0.592877 La\n0.093870 0.188056 0.785596 La\n0.750514 0.506923 0.450736 Ni\n0.940009 0.878290 0.024630 Ni\n0.060367 0.119297 0.976599 Ni\n0.248181 0.496128 0.550780 Ni\n0.627801 0.255941 0.952487 Ge\n0.262335 0.522107 0.734250 Ge\n0.736405 0.476293 0.266540 Ge\n0.372632 0.744092 0.048752 Ge\n0.515381 0.028099 0.350566 Ge\n0.486544 0.971534 0.650689 Ge\n",
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{
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"structure_string": "Cs3 Tl1 Cl6\n1.0\n0.000000 5.880415 5.880415\n5.880415 0.000000 5.880415\n5.880415 5.880415 0.000000\nCs Tl Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Tl\n0.776817 0.223183 0.223183 Cl\n0.223183 0.223183 0.776817 Cl\n0.223183 0.776817 0.776817 Cl\n0.223183 0.776817 0.223183 Cl\n0.776817 0.223183 0.776817 Cl\n0.776817 0.776817 0.223183 Cl\n",
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"formula_full": "Cs3 Tl1 Cl6",
"formula_reduced": "Cs3TlCl6",
"formula_anonymous": "AB3C6",
"energy": -34.47210653,
"energy_per_atom": -3.447210653,
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"updated_at": "2021-11-28T01:39:59.444000Z",
"spacegroup": 225
},
{
"id": "mp-562114",
"created_at": "2022-09-04T14:48:31.460320Z",
"structure_string": "V8 Co4 H16 C16 N8 O24\n1.0\n7.638644 0.000000 0.000000\n0.000000 10.506233 0.000000\n0.000000 0.000000 11.699940\nV Co H C N O\n8 4 16 16 8 24\ndirect\n0.404232 0.772071 0.352159 V\n0.095768 0.727929 0.852159 V\n0.095768 0.772071 0.147841 V\n0.904232 0.227929 0.852159 V\n0.404232 0.727929 0.647841 V\n0.904232 0.272071 0.147841 V\n0.595768 0.227929 0.647841 V\n0.595768 0.272071 0.352159 V\n0.750000 0.567117 0.250000 Co\n0.750000 0.932883 0.750000 Co\n0.250000 0.067117 0.250000 Co\n0.250000 0.432883 0.750000 Co\n0.281612 0.106766 0.509287 H\n0.373804 0.466263 0.187844 H\n0.781612 0.606766 0.990713 H\n0.126196 0.466263 0.312156 H\n0.626196 0.533737 0.812156 H\n0.373804 0.033737 0.812156 H\n0.873804 0.966263 0.312156 H\n0.281612 0.393234 0.490713 H\n0.626196 0.966263 0.187844 H\n0.218388 0.106766 0.990713 H\n0.873804 0.533737 0.687844 H\n0.718388 0.893234 0.490713 H\n0.218388 0.393234 0.009287 H\n0.126196 0.033737 0.687844 H\n0.781612 0.893234 0.009287 H\n0.718388 0.606766 0.509287 H\n0.655273 0.940851 0.005124 C\n0.429824 0.482028 0.103678 C\n0.344727 0.059149 0.994876 C\n0.570176 0.517972 0.896322 C\n0.429824 0.017972 0.896322 C\n0.344727 0.440851 0.005124 C\n0.155273 0.440851 0.494876 C\n0.655273 0.559149 0.994876 C\n0.070176 0.482028 0.396322 C\n0.929824 0.517972 0.603678 C\n0.570176 0.982028 0.103678 C\n0.929824 0.982028 0.396322 C\n0.070176 0.017972 0.603678 C\n0.844727 0.559149 0.505124 C\n0.155273 0.059149 0.505124 C\n0.844727 0.940851 0.494876 C\n0.414278 0.458786 0.901029 N\n0.085722 0.041214 0.401029 N\n0.914278 0.541214 0.401029 N\n0.585722 0.958786 0.901029 N\n0.585722 0.541214 0.098971 N\n0.414278 0.041214 0.098971 N\n0.914278 0.958786 0.598971 N\n0.085722 0.458786 0.598971 N\n0.910901 0.429729 0.174163 O\n0.250000 0.704999 0.250000 O\n0.750000 0.295001 0.750000 O\n0.603111 0.792645 0.670692 O\n0.664260 0.250000 0.500000 O\n0.164260 0.750000 0.000000 O\n0.410901 0.929729 0.325837 O\n0.835740 0.250000 0.000000 O\n0.603111 0.707355 0.329308 O\n0.250000 0.795001 0.750000 O\n0.396889 0.292645 0.670692 O\n0.589099 0.429729 0.325837 O\n0.410901 0.570271 0.674163 O\n0.896889 0.707355 0.170692 O\n0.089099 0.929729 0.174163 O\n0.396889 0.207355 0.329308 O\n0.910901 0.070271 0.825837 O\n0.103111 0.292645 0.829308 O\n0.750000 0.204999 0.250000 O\n0.896889 0.792645 0.829308 O\n0.089099 0.570271 0.825837 O\n0.589099 0.070271 0.674163 O\n0.103111 0.207355 0.170692 O\n0.335740 0.750000 0.500000 O\n",
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"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-V",
"density": 2.383218614928194,
"density_atomic": 0.0809406447407848,
"volume": 938.9596567137884,
"volume_molar": 7.440193711436464,
"formula_full": "V8 Co4 H16 C16 N8 O24",
"formula_reduced": "V2CoH4C4(NO3)2",
"formula_anonymous": "AB2C2D4E4F6",
"energy": -564.51908073,
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"updated_at": "2021-11-28T01:40:02.974000Z",
"spacegroup": 52
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{
"id": "mp-21474",
"created_at": "2022-09-04T14:48:31.528576Z",
"structure_string": "Eu1 Mn2 P2\n1.0\n1.882719 -3.260965 0.000000\n1.882719 3.260965 0.000000\n0.000000 0.000000 6.798409\nEu Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.618233 Mn\n0.333333 0.666667 0.381767 Mn\n0.666667 0.333333 0.292949 P\n0.333333 0.666667 0.707051 P\n",
"nsites": 5,
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"elements": [
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"formula_full": "Eu1 Mn2 P2",
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"updated_at": "2021-11-28T01:39:55.069000Z",
"spacegroup": 164
},
{
"id": "mp-754077",
"created_at": "2022-09-04T14:48:31.529551Z",
"structure_string": "V2 Cr4 O8\n1.0\n0.000000 4.282564 4.282564\n4.282564 0.000000 4.282564\n4.282564 4.282564 0.000000\nV Cr O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.625000 0.125000 Cr\n0.904211 0.365263 0.365263 O\n0.884737 0.884737 0.345789 O\n0.365263 0.904211 0.365263 O\n0.365263 0.365263 0.365263 O\n0.884737 0.884737 0.884737 O\n0.884737 0.345789 0.884737 O\n0.365263 0.365263 0.904211 O\n0.345789 0.884737 0.884737 O\n",
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"elements": [
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],
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"density": 4.628554348521298,
"density_atomic": 0.08912231402369859,
"volume": 157.0874831220972,
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"formula_full": "V2 Cr4 O8",
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"spacegroup": 227
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{
"id": "mp-1020010",
"created_at": "2022-09-04T14:48:31.534367Z",
"structure_string": "Li4 Ca6 N12\n1.0\n4.036527 -7.111053 0.000000\n4.036527 7.111053 0.000000\n0.000000 0.000000 4.859586\nLi Ca N\n4 6 12\ndirect\n0.339328 0.660672 0.500000 Li\n0.339328 0.660672 0.000000 Li\n0.660672 0.339328 0.500000 Li\n0.660672 0.339328 0.000000 Li\n0.318378 0.318378 0.750000 Ca\n0.681622 0.681622 0.250000 Ca\n0.003341 0.678646 0.750000 Ca\n0.321354 0.996659 0.250000 Ca\n0.996659 0.321354 0.250000 Ca\n0.678646 0.003341 0.750000 Ca\n0.461100 0.113706 0.750000 N\n0.886294 0.538900 0.250000 N\n0.538900 0.886294 0.250000 N\n0.113706 0.461100 0.750000 N\n0.931557 0.334828 0.750000 N\n0.665172 0.068443 0.250000 N\n0.068443 0.665172 0.250000 N\n0.334828 0.931557 0.750000 N\n0.657991 0.565350 0.750000 N\n0.434650 0.342009 0.250000 N\n0.342009 0.434650 0.250000 N\n0.565350 0.657991 0.750000 N\n",
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{
"id": "mp-1214542",
"created_at": "2022-09-04T14:48:31.538873Z",
"structure_string": "Ba12 Y4 Ga8 O30\n1.0\n6.040619 0.000000 0.000000\n0.000000 8.071109 0.000000\n0.000000 0.412853 18.646241\nBa Y Ga O\n12 4 8 30\ndirect\n0.756605 0.498675 0.078616 Ba\n0.243395 0.501325 0.921384 Ba\n0.756605 0.501325 0.421384 Ba\n0.243395 0.498675 0.578616 Ba\n0.744419 0.971719 0.089822 Ba\n0.255581 0.028281 0.910178 Ba\n0.744419 0.028281 0.410178 Ba\n0.255581 0.971719 0.589822 Ba\n0.723332 0.000000 0.750000 Ba\n0.276668 0.000000 0.250000 Ba\n0.666833 0.500000 0.750000 Ba\n0.333167 0.500000 0.250000 Ba\n0.745446 0.751844 0.909877 Y\n0.254554 0.248156 0.090123 Y\n0.745446 0.248156 0.590123 Y\n0.254554 0.751844 0.409877 Y\n0.751278 0.754157 0.558652 Ga\n0.248722 0.245843 0.441348 Ga\n0.751278 0.245843 0.941348 Ga\n0.248722 0.754157 0.058652 Ga\n0.775340 0.770458 0.266178 Ga\n0.224660 0.229542 0.733822 Ga\n0.775340 0.229542 0.233822 Ga\n0.224660 0.770458 0.766178 Ga\n0.206292 0.000000 0.750000 O\n0.793708 0.000000 0.250000 O\n0.503436 0.765413 0.000355 O\n0.496564 0.234587 0.999645 O\n0.503436 0.234587 0.499645 O\n0.496564 0.765413 0.500355 O\n0.761478 0.953479 0.608735 O\n0.238522 0.046521 0.391265 O\n0.761478 0.046521 0.891265 O\n0.238522 0.953479 0.108735 O\n0.004305 0.763786 0.995085 O\n0.995695 0.236214 0.004915 O\n0.004305 0.236214 0.504915 O\n0.995695 0.763786 0.495085 O\n0.326143 0.688795 0.681483 O\n0.673857 0.311205 0.318517 O\n0.326143 0.311205 0.818517 O\n0.673857 0.688795 0.181483 O\n0.450225 0.748484 0.835752 O\n0.549775 0.251516 0.164248 O\n0.450225 0.251516 0.664248 O\n0.549775 0.748484 0.335752 O\n0.955483 0.725676 0.809520 O\n0.044517 0.274324 0.190480 O\n0.955483 0.274324 0.690480 O\n0.044517 0.725676 0.309520 O\n0.756254 0.533314 0.592140 O\n0.243746 0.466686 0.407860 O\n0.756254 0.466686 0.907860 O\n0.243746 0.533314 0.092140 O\n",
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"volume": 909.0880519768231,
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"formula_full": "Ba12 Y4 Ga8 O30",
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"energy": -383.00262192,
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"spacegroup": 13
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{
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"structure_string": "Zn2 Sn4 O8\n1.0\n3.318315 5.676420 0.000000\n-3.318315 5.676420 0.000000\n0.000000 3.635754 5.442302\nZn Sn O\n2 4 8\ndirect\n0.892790 0.892790 0.339021 Zn\n0.107210 0.107210 0.660979 Zn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.000000 Sn\n0.500000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 Sn\n0.732939 0.214389 0.791782 O\n0.214389 0.732939 0.791782 O\n0.238808 0.238808 0.787090 O\n0.748271 0.748271 0.776151 O\n0.761192 0.761192 0.212910 O\n0.785611 0.267061 0.208218 O\n0.251729 0.251729 0.223849 O\n0.267061 0.785611 0.208218 O\n",
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"density": 5.942034219700022,
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"volume": 205.02402963233112,
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{
"id": "mp-1219564",
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"structure_string": "Rb1 Co1 Cu1 S2\n1.0\n-1.953651 1.953651 6.518498\n1.953651 -1.953651 6.518498\n1.953651 1.953651 -6.518498\nRb Co Cu S\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Cu\n0.659582 0.659582 0.000000 S\n0.340418 0.340418 0.000000 S\n",
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{
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"spacegroup": 13
},
{
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"formula_full": "Fe2 Re6 N12",
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{
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"structure_string": "K12 Co2 Se8\n1.0\n5.108512 -8.848202 0.000000\n5.108512 8.848202 0.000000\n0.000000 0.000000 8.016140\nK Co Se\n12 2 8\ndirect\n0.146684 0.853316 0.543417 K\n0.293368 0.146684 0.043417 K\n0.853316 0.706632 0.043417 K\n0.146684 0.293368 0.543417 K\n0.706632 0.853316 0.543417 K\n0.853316 0.146684 0.043417 K\n0.528158 0.471842 0.366372 K\n0.056317 0.528158 0.866372 K\n0.471842 0.943683 0.866372 K\n0.528158 0.056317 0.366372 K\n0.943683 0.471842 0.366372 K\n0.471842 0.528158 0.866372 K\n0.333333 0.666667 0.252642 Co\n0.666667 0.333333 0.752642 Co\n0.333333 0.666667 0.563302 Se\n0.666667 0.333333 0.063302 Se\n0.198929 0.801071 0.154797 Se\n0.397857 0.198929 0.654797 Se\n0.801071 0.602143 0.654797 Se\n0.198929 0.397857 0.154797 Se\n0.602143 0.801071 0.154797 Se\n0.801071 0.198929 0.654797 Se\n",
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"volume": 724.6774305227444,
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]
}