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{
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{
"id": "mp-865876",
"created_at": "2022-09-04T14:48:30.015340Z",
"structure_string": "Ti2 Tc1 Os1\n1.0\n0.000000 3.101025 3.101025\n3.101025 0.000000 3.101025\n3.101025 3.101025 0.000000\nTi Tc Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Os\n",
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{
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"structure_string": "Ce8 Fe2\n1.0\n0.000000 5.113732 5.113732\n5.113732 0.000000 5.113732\n5.113732 5.113732 0.000000\nCe Fe\n8 2\ndirect\n0.385777 0.385777 0.385777 Ce\n0.385777 0.385777 0.842669 Ce\n0.385777 0.842669 0.385777 Ce\n0.864223 0.864223 0.407331 Ce\n0.864223 0.864223 0.864223 Ce\n0.842669 0.385777 0.385777 Ce\n0.864223 0.407331 0.864223 Ce\n0.407331 0.864223 0.864223 Ce\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n",
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},
{
"id": "mp-775304",
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"structure_string": "Na9 Li1 Fe10 Si20 O60\n1.0\n9.808619 0.000000 0.000000\n-1.644373 10.252673 0.000000\n-1.615594 -1.225061 11.066072\nNa Li Fe Si O\n9 1 10 20 60\ndirect\n0.990663 0.712687 0.981351 Na\n0.809385 0.487381 0.618742 Na\n0.790694 0.912604 0.581341 Na\n0.609500 0.687483 0.218655 Na\n0.390552 0.312631 0.781280 Na\n0.209287 0.087364 0.418637 Na\n0.409287 0.887420 0.818760 Na\n0.190571 0.512432 0.381186 Na\n0.009436 0.287342 0.018725 Na\n0.592746 0.121017 0.185506 Li\n0.870088 0.230852 0.740542 Fe\n0.929663 0.969056 0.859730 Fe\n0.729572 0.168640 0.458628 Fe\n0.670141 0.430630 0.340287 Fe\n0.529544 0.368105 0.059735 Fe\n0.470333 0.631131 0.940712 Fe\n0.329744 0.569016 0.659509 Fe\n0.270442 0.831100 0.540318 Fe\n0.070204 0.030802 0.140397 Fe\n0.129867 0.769155 0.259397 Fe\n0.924336 0.275580 0.268606 Si\n0.860815 0.518636 0.140561 Si\n0.939068 0.681150 0.459466 Si\n0.874729 0.923530 0.330837 Si\n0.738659 0.881665 0.060272 Si\n0.725358 0.476479 0.869305 Si\n0.674096 0.123182 0.932284 Si\n0.660863 0.718751 0.740424 Si\n0.539222 0.081449 0.660054 Si\n0.525360 0.676671 0.469040 Si\n0.474745 0.323584 0.530611 Si\n0.461644 0.919626 0.339167 Si\n0.339605 0.280252 0.259281 Si\n0.326067 0.877203 0.069175 Si\n0.274853 0.523517 0.130730 Si\n0.260843 0.118784 0.940358 Si\n0.125313 0.076422 0.669272 Si\n0.060673 0.318649 0.540337 Si\n0.139102 0.481290 0.859571 Si\n0.074645 0.723589 0.730664 Si\n0.948380 0.155954 0.176207 O\n0.949759 0.408475 0.195957 O\n0.971115 0.064531 0.712702 O\n0.950151 0.664959 0.181005 O\n0.852427 0.043797 0.423796 O\n0.902612 0.291215 0.575866 O\n0.896620 0.908867 0.023987 O\n0.952470 0.701711 0.609408 O\n0.849814 0.534620 0.418862 O\n0.768208 0.261172 0.309251 O\n0.828041 0.135640 0.887962 O\n0.849873 0.791186 0.404340 O\n0.650798 0.241414 0.027183 O\n0.847383 0.497889 0.990597 O\n0.702677 0.491150 0.176152 O\n0.696809 0.108642 0.623535 O\n0.752680 0.901434 0.210006 O\n0.747934 0.356117 0.776624 O\n0.649835 0.735158 0.018993 O\n0.750101 0.608715 0.795776 O\n0.629001 0.335618 0.487240 O\n0.649035 0.991983 0.006769 O\n0.750007 0.865147 0.781026 O\n0.551189 0.066553 0.376830 O\n0.647423 0.698185 0.590402 O\n0.498103 0.304126 0.223413 O\n0.552817 0.102182 0.810134 O\n0.547904 0.556122 0.376367 O\n0.550089 0.809245 0.395557 O\n0.571350 0.463877 0.912818 O\n0.429043 0.535377 0.087503 O\n0.450004 0.191258 0.604133 O\n0.452062 0.443780 0.623355 O\n0.449130 0.900591 0.189531 O\n0.502863 0.691170 0.775992 O\n0.352840 0.301824 0.409241 O\n0.449979 0.935159 0.619149 O\n0.249238 0.134537 0.219063 O\n0.349886 0.008838 0.995139 O\n0.371243 0.664512 0.512514 O\n0.251210 0.391129 0.204285 O\n0.349810 0.265302 0.980762 O\n0.252156 0.643754 0.223469 O\n0.247450 0.098234 0.790384 O\n0.303820 0.891754 0.375717 O\n0.297115 0.508776 0.823978 O\n0.152572 0.501787 0.009543 O\n0.348081 0.756256 0.976780 O\n0.150029 0.208682 0.595652 O\n0.171735 0.864496 0.112718 O\n0.228812 0.735556 0.687310 O\n0.150128 0.464932 0.580843 O\n0.046078 0.298079 0.390324 O\n0.102757 0.091255 0.975887 O\n0.097177 0.708791 0.423941 O\n0.147974 0.956158 0.576548 O\n0.049759 0.334919 0.818968 O\n0.028898 0.935432 0.287493 O\n0.049873 0.591287 0.804189 O\n0.051959 0.843829 0.823373 O\n",
"nsites": 100,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-Na-O-Si",
"density": 3.4229371254496095,
"density_atomic": 0.08985899082706049,
"volume": 1112.8546968934534,
"volume_molar": 6.7017676301195115,
"formula_full": "Na9 Li1 Fe10 Si20 O60",
"formula_reduced": "Na9LiFe10(SiO3)20",
"formula_anonymous": "AB9C10D20E60",
"energy": -777.01227776,
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"updated_at": "2021-11-28T01:39:52.394000Z",
"spacegroup": 1
},
{
"id": "mp-23501",
"created_at": "2022-09-04T14:48:30.027534Z",
"structure_string": "Fe2 Bi2 O6\n1.0\n-2.807861 -4.863267 -0.000345\n5.615629 0.000054 0.000336\n2.808110 1.621277 4.694103\nFe Bi O\n2 2 6\ndirect\n0.219028 0.780969 0.657065 Fe\n0.719032 0.280970 0.157070 Fe\n0.498595 0.501425 0.495716 Bi\n0.998575 0.001404 0.995717 Bi\n0.436045 0.111857 0.359395 O\n0.035218 0.563986 0.359413 O\n0.888122 0.964774 0.359409 O\n0.388142 0.063955 0.859394 O\n0.535228 0.611880 0.859409 O\n0.936013 0.464780 0.859414 O\n",
"nsites": 10,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-Fe-O",
"density": 8.104437582714585,
"density_atomic": 0.0780089224735725,
"volume": 128.19046440985971,
"volume_molar": 7.719810207659457,
"formula_full": "Fe2 Bi2 O6",
"formula_reduced": "FeBiO3",
"formula_anonymous": "ABC3",
"energy": -71.13564488,
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"updated_at": "2021-11-28T01:39:49.271000Z",
"spacegroup": 161
},
{
"id": "mp-861661",
"created_at": "2022-09-04T14:48:30.028745Z",
"structure_string": "Li1 Pr2 Ru1\n1.0\n0.000000 3.607868 3.607868\n3.607868 0.000000 3.607868\n3.607868 3.607868 0.000000\nLi Pr Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Ru\n",
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"density_atomic": 0.04258710087434187,
"volume": 93.92515381130214,
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"formula_full": "Li1 Pr2 Ru1",
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"energy": -21.20230781,
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"spacegroup": 225
},
{
"id": "mp-1176250",
"created_at": "2022-09-04T14:48:30.032806Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.949126 0.000000 0.000000\n1.356556 9.742603 0.000000\n-0.086039 -0.681140 -10.062032\nLi Mn Co O\n9 2 5 16\ndirect\n0.129400 0.242938 0.195762 Li\n0.885069 0.762409 0.311734 Li\n0.622697 0.246919 0.441291 Li\n0.364066 0.752574 0.560988 Li\n0.123547 0.255451 0.685155 Li\n0.855664 0.745680 0.808906 Li\n0.620447 0.245784 0.931492 Li\n0.389699 0.754216 0.066366 Li\n0.488528 0.989972 0.247633 Li\n0.004850 0.997250 0.007441 Mn\n0.751287 0.496301 0.125292 Mn\n0.250100 0.495478 0.385107 Co\n0.997338 0.001602 0.488505 Co\n0.750768 0.506225 0.633402 Co\n0.505548 0.007155 0.745767 Co\n0.244956 0.501889 0.869425 Co\n0.555360 0.108451 0.082558 O\n0.298598 0.602851 0.212813 O\n0.053272 0.114227 0.361153 O\n0.802977 0.615573 0.465446 O\n0.600225 0.114467 0.592513 O\n0.304688 0.627796 0.713593 O\n0.069829 0.113875 0.847377 O\n0.800859 0.610692 0.977763 O\n0.698133 0.383347 0.277277 O\n0.401089 0.885141 0.415119 O\n0.194514 0.383910 0.527820 O\n0.944473 0.895619 0.650242 O\n0.685619 0.380749 0.773212 O\n0.458613 0.893613 0.910359 O\n0.202684 0.386773 0.044798 O\n0.945101 0.881072 0.143692 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"structure_string": "Zn2 H4 Se4 O16\n1.0\n8.782132 0.000000 0.000000\n0.000000 5.165897 0.000000\n0.000000 4.172510 7.452841\nZn H Se O\n2 4 4 16\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.990647 0.424289 0.353397 H\n0.490647 0.575711 0.146603 H\n0.009353 0.575711 0.646603 H\n0.509353 0.424289 0.853397 H\n0.816237 0.667399 0.787766 Se\n0.316237 0.332601 0.712234 Se\n0.683763 0.667399 0.287766 Se\n0.183763 0.332601 0.212234 Se\n0.087965 0.304210 0.399801 O\n0.587965 0.695790 0.100199 O\n0.355671 0.656551 0.533446 O\n0.855671 0.343449 0.966554 O\n0.644329 0.343449 0.466554 O\n0.144329 0.656551 0.033446 O\n0.363289 0.043560 0.688930 O\n0.863289 0.956440 0.811070 O\n0.636711 0.956440 0.311070 O\n0.136711 0.043560 0.188930 O\n0.133567 0.316622 0.771062 O\n0.633567 0.683378 0.728938 O\n0.866433 0.683378 0.228938 O\n0.366433 0.316622 0.271062 O\n0.412035 0.304210 0.899801 O\n0.912035 0.695790 0.600199 O\n",
"nsites": 26,
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"elements": [
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"formula_full": "Zn2 H4 Se4 O16",
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"spacegroup": 14
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{
"id": "mp-2251",
"created_at": "2022-09-04T14:48:30.036413Z",
"structure_string": "Li3 N1\n1.0\n1.825345 -3.161590 0.000000\n1.825345 3.161590 0.000000\n0.000000 0.000000 3.888635\nLi N\n3 1\ndirect\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "Pu2 F6\n1.0\n2.070228 -3.585739 0.000000\n2.070228 3.585739 0.000000\n0.000000 0.000000 7.212300\nPu F\n2 6\ndirect\n0.666667 0.333333 0.750000 Pu\n0.333333 0.666667 0.250000 Pu\n0.666667 0.333333 0.422212 F\n0.666667 0.333333 0.077788 F\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n0.333333 0.666667 0.922212 F\n0.333333 0.666667 0.577788 F\n",
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{
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},
{
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},
{
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}