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{
"id": "mp-1043101",
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"structure_string": "Ca3 Fe4 Mo6 O24\n1.0\n7.249346 0.000000 0.000000\n-2.149237 8.468557 0.000000\n-2.985034 -3.654629 9.501742\nCa Fe Mo O\n3 4 6 24\ndirect\n0.000000 0.500000 0.500000 Ca\n0.292834 0.301146 0.795908 Ca\n0.707166 0.698854 0.204092 Ca\n0.372841 0.960595 0.599674 Fe\n0.627159 0.039405 0.400326 Fe\n0.043258 0.206536 0.013328 Fe\n0.956742 0.793464 0.986672 Fe\n0.787959 0.339622 0.732808 Mo\n0.212041 0.660378 0.267192 Mo\n0.884930 0.903724 0.670030 Mo\n0.392112 0.746305 0.867647 Mo\n0.115070 0.096276 0.329970 Mo\n0.607888 0.253695 0.132353 Mo\n0.841788 0.688499 0.581862 O\n0.158212 0.311501 0.418138 O\n0.240856 0.533032 0.739387 O\n0.759144 0.466968 0.260613 O\n0.793945 0.283247 0.549218 O\n0.206055 0.716753 0.450782 O\n0.670011 0.958411 0.583580 O\n0.329989 0.041589 0.416420 O\n0.626485 0.743716 0.988901 O\n0.373515 0.256284 0.011099 O\n0.478304 0.781333 0.283709 O\n0.521696 0.218667 0.716291 O\n0.115214 0.019822 0.653004 O\n0.079703 0.059689 0.146968 O\n0.920297 0.940311 0.853032 O\n0.564664 0.125450 0.232539 O\n0.435336 0.874550 0.767461 O\n0.173686 0.445624 0.164737 O\n0.826314 0.554376 0.835263 O\n0.993993 0.273474 0.836505 O\n0.006007 0.726526 0.163495 O\n0.244929 0.812924 0.963832 O\n0.755071 0.187076 0.036168 O\n0.884786 0.980178 0.346996 O\n",
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{
"id": "mp-1025509",
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"structure_string": "Zr1 Zn1 F6\n1.0\n0.000000 4.087501 4.087501\n4.087501 0.000000 4.087501\n4.087501 4.087501 0.000000\nZr Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zn\n0.750562 0.249438 0.249438 F\n0.249438 0.750562 0.750562 F\n0.249438 0.750562 0.249438 F\n0.750562 0.249438 0.750562 F\n0.249438 0.249438 0.750562 F\n0.750562 0.750562 0.249438 F\n",
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"volume": 136.58519008971197,
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"formula_full": "Zr1 Zn1 F6",
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{
"id": "mp-1245377",
"created_at": "2022-09-04T14:43:22.287261Z",
"structure_string": "Cd14 Ge2 N12\n1.0\n5.135496 3.002331 0.000000\n-5.135496 3.002331 0.000000\n0.000000 0.000000 13.740534\nCd Ge N\n14 2 12\ndirect\n0.745983 0.745983 0.967781 Cd\n0.254017 0.254017 0.467781 Cd\n0.254017 0.254017 0.032219 Cd\n0.745983 0.745983 0.532219 Cd\n0.979679 0.419378 0.619263 Cd\n0.020321 0.580622 0.119263 Cd\n0.580622 0.020321 0.380737 Cd\n0.419378 0.979679 0.880737 Cd\n0.020321 0.580622 0.380737 Cd\n0.979679 0.419378 0.880737 Cd\n0.419378 0.979679 0.619263 Cd\n0.580622 0.020321 0.119263 Cd\n0.398654 0.398654 0.750000 Cd\n0.601346 0.601346 0.250000 Cd\n0.886089 0.886089 0.750000 Ge\n0.113911 0.113911 0.250000 Ge\n0.836593 0.546015 0.750000 N\n0.163407 0.453985 0.250000 N\n0.453985 0.163407 0.250000 N\n0.546015 0.836593 0.750000 N\n0.668992 0.331008 0.500000 N\n0.331008 0.668992 0.000000 N\n0.331008 0.668992 0.500000 N\n0.668992 0.331008 0.000000 N\n0.072213 0.072213 0.637443 N\n0.927787 0.927787 0.137443 N\n0.927787 0.927787 0.362557 N\n0.072213 0.072213 0.862557 N\n",
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"formula_full": "Cd14 Ge2 N12",
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"updated_at": "2021-11-28T01:36:20.204000Z",
"spacegroup": 63
},
{
"id": "mp-20989",
"created_at": "2022-09-04T14:43:22.319930Z",
"structure_string": "Ba1 Gd1 Fe2 O5\n1.0\n3.995565 0.000000 0.000000\n0.000000 3.995565 0.000000\n0.000000 0.000000 7.629243\nBa Gd Fe O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.266750 Fe\n0.500000 0.500000 0.733250 Fe\n0.500000 0.000000 0.309866 O\n0.500000 0.000000 0.690134 O\n0.000000 0.500000 0.309866 O\n0.000000 0.500000 0.690134 O\n0.500000 0.500000 0.000000 O\n",
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"Gd",
"Fe",
"O"
],
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"density_atomic": 0.07389323178061255,
"volume": 121.79735251965715,
"volume_molar": 8.14978667854129,
"formula_full": "Ba1 Gd1 Fe2 O5",
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"formula_anonymous": "ABC2D5",
"energy": -80.48788760000001,
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"updated_at": "2021-11-28T01:36:17.421000Z",
"spacegroup": 123
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{
"id": "mp-861943",
"created_at": "2022-09-04T14:43:22.321468Z",
"structure_string": "B2 Pt6\n1.0\n3.578621 -6.198353 0.000000\n3.578621 6.198353 0.000000\n0.000000 0.000000 2.755246\nB Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 B\n0.666667 0.333333 0.250000 B\n0.197410 0.394820 0.250000 Pt\n0.605180 0.802590 0.250000 Pt\n0.197410 0.802590 0.250000 Pt\n0.802590 0.605180 0.750000 Pt\n0.394820 0.197410 0.750000 Pt\n0.802590 0.197410 0.750000 Pt\n",
"nsites": 8,
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"elements": [
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"density": 16.195295221865806,
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"volume": 122.23128804943954,
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"formula_full": "B2 Pt6",
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"spacegroup": 194
},
{
"id": "mp-1037799",
"created_at": "2022-09-04T14:43:22.322121Z",
"structure_string": "Mg30 Ti1 Fe1 O32\n1.0\n8.514555 0.000000 0.000000\n0.000000 8.554402 0.000000\n0.000000 0.000000 8.554402\nMg Ti Fe O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.249426 0.249426 Mg\n0.000000 0.249426 0.750574 Mg\n0.000000 0.750574 0.249426 Mg\n0.000000 0.750574 0.750574 Mg\n0.500000 0.249928 0.249928 Mg\n0.500000 0.249928 0.750072 Mg\n0.500000 0.750072 0.249928 Mg\n0.500000 0.750072 0.750072 Mg\n0.250129 0.000000 0.251058 Mg\n0.250129 0.000000 0.748942 Mg\n0.250502 0.500000 0.248668 Mg\n0.250502 0.500000 0.751332 Mg\n0.749871 0.000000 0.251058 Mg\n0.749871 0.000000 0.748942 Mg\n0.749498 0.500000 0.248668 Mg\n0.749498 0.500000 0.751332 Mg\n0.250129 0.251058 0.000000 Mg\n0.250502 0.248668 0.500000 Mg\n0.250129 0.748942 0.000000 Mg\n0.250502 0.751332 0.500000 Mg\n0.749871 0.251058 0.000000 Mg\n0.749498 0.248668 0.500000 Mg\n0.749871 0.748942 0.000000 Mg\n0.749498 0.751332 0.500000 Mg\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Fe\n0.251790 0.000000 0.000000 O\n0.251462 0.000000 0.500000 O\n0.251462 0.500000 0.000000 O\n0.253319 0.500000 0.500000 O\n0.748210 0.000000 0.000000 O\n0.748538 0.000000 0.500000 O\n0.748538 0.500000 0.000000 O\n0.746681 0.500000 0.500000 O\n0.249961 0.249893 0.249893 O\n0.249961 0.249893 0.750107 O\n0.249961 0.750107 0.249893 O\n0.249961 0.750107 0.750107 O\n0.750039 0.249893 0.249893 O\n0.750039 0.249893 0.750107 O\n0.750039 0.750107 0.249893 O\n0.750039 0.750107 0.750107 O\n0.000000 0.000000 0.255285 O\n0.000000 0.000000 0.744715 O\n0.000000 0.500000 0.244547 O\n0.000000 0.500000 0.755453 O\n0.500000 0.000000 0.249961 O\n0.500000 0.000000 0.750039 O\n0.500000 0.500000 0.249923 O\n0.500000 0.500000 0.750077 O\n0.000000 0.255285 0.000000 O\n0.000000 0.244547 0.500000 O\n0.000000 0.744715 0.000000 O\n0.000000 0.755453 0.500000 O\n0.500000 0.249961 0.000000 O\n0.500000 0.249923 0.500000 O\n0.500000 0.750039 0.000000 O\n0.500000 0.750077 0.500000 O\n",
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"formula_full": "Mg30 Ti1 Fe1 O32",
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"spacegroup": 123
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{
"id": "mp-1030568",
"created_at": "2022-09-04T14:43:22.330031Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n1.671422 -2.894988 0.000000\n1.671422 2.894988 0.000000\n0.000000 0.000000 38.087401\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.000000 0.000000 0.707622 Te\n0.000000 0.000000 0.607505 Te\n0.000000 0.000000 0.093904 Mo\n0.000000 0.000000 0.469628 W\n0.333333 0.666667 0.281789 W\n0.333333 0.666667 0.657597 W\n0.333333 0.666667 0.050190 Se\n0.333333 0.666667 0.425696 Se\n0.333333 0.666667 0.137651 Se\n0.333333 0.666667 0.513577 Se\n0.000000 0.000000 0.321775 S\n0.000000 0.000000 0.241814 S\n",
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"formula_full": "Te2 Mo1 W3 Se4 S2",
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"spacegroup": 156
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{
"id": "mp-13187",
"created_at": "2022-09-04T14:43:22.359819Z",
"structure_string": "Mg8 Tl8 Mo12 O48\n1.0\n10.999522 0.000000 0.000000\n0.000000 10.999522 0.000000\n0.000000 0.000000 10.999522\nMg Tl Mo O\n8 8 12 48\ndirect\n0.114329 0.614329 0.885671 Mg\n0.385671 0.385671 0.385671 Mg\n0.885671 0.114329 0.614329 Mg\n0.614329 0.885671 0.114329 Mg\n0.661095 0.661095 0.661095 Mg\n0.838905 0.338905 0.161095 Mg\n0.338905 0.161095 0.838905 Mg\n0.161095 0.838905 0.338905 Mg\n0.165947 0.165947 0.165947 Tl\n0.334053 0.834053 0.665947 Tl\n0.665947 0.334053 0.834053 Tl\n0.834053 0.665947 0.334053 Tl\n0.940197 0.940197 0.940197 Tl\n0.559803 0.059803 0.440197 Tl\n0.440197 0.559803 0.059803 Tl\n0.059803 0.440197 0.559803 Tl\n0.622160 0.972466 0.797067 Mo\n0.122160 0.527534 0.202933 Mo\n0.297067 0.877840 0.027534 Mo\n0.877840 0.027534 0.297067 Mo\n0.797067 0.622160 0.972466 Mo\n0.702933 0.377840 0.472466 Mo\n0.202933 0.122160 0.527534 Mo\n0.377840 0.472466 0.702933 Mo\n0.027534 0.297067 0.877840 Mo\n0.527534 0.202933 0.122160 Mo\n0.972466 0.797067 0.622160 Mo\n0.472466 0.702933 0.377840 Mo\n0.954544 0.280499 0.022356 O\n0.454544 0.219501 0.977644 O\n0.045456 0.780499 0.477644 O\n0.219501 0.977644 0.454544 O\n0.477644 0.045456 0.780499 O\n0.977644 0.454544 0.219501 O\n0.280499 0.022356 0.954544 O\n0.022356 0.954544 0.280499 O\n0.780499 0.477644 0.045456 O\n0.719501 0.522356 0.545456 O\n0.522356 0.545456 0.719501 O\n0.545456 0.719501 0.522356 O\n0.180267 0.245120 0.897379 O\n0.680267 0.254880 0.102621 O\n0.819733 0.745120 0.602621 O\n0.254880 0.102621 0.680267 O\n0.602621 0.819733 0.745120 O\n0.102621 0.680267 0.254880 O\n0.729263 0.054357 0.705315 O\n0.245120 0.897379 0.180267 O\n0.745120 0.602621 0.819733 O\n0.754880 0.397379 0.319733 O\n0.397379 0.319733 0.754880 O\n0.319733 0.754880 0.397379 O\n0.945643 0.205315 0.770737 O\n0.445643 0.294685 0.229263 O\n0.054357 0.705315 0.729263 O\n0.294685 0.229263 0.445643 O\n0.472840 0.547555 0.323887 O\n0.323887 0.472840 0.547555 O\n0.547555 0.323887 0.472840 O\n0.952445 0.676113 0.972840 O\n0.823887 0.027160 0.452445 O\n0.452445 0.823887 0.027160 O\n0.176113 0.527160 0.047555 O\n0.676113 0.972840 0.952445 O\n0.047555 0.176113 0.527160 O\n0.972840 0.952445 0.676113 O\n0.527160 0.047555 0.176113 O\n0.027160 0.452445 0.823887 O\n0.554357 0.794685 0.270737 O\n0.270737 0.554357 0.794685 O\n0.794685 0.270737 0.554357 O\n0.705315 0.729263 0.054357 O\n0.770737 0.945643 0.205315 O\n0.205315 0.770737 0.945643 O\n0.229263 0.445643 0.294685 O\n0.897379 0.180267 0.245120 O\n",
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{
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"structure_string": "Cu1 Ni1 O2\n1.0\n1.432366 2.746386 0.000000\n-1.432366 2.746386 0.000000\n0.000000 2.724884 5.002799\nCu Ni O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Ni\n0.570924 0.570924 0.731299 O\n0.429076 0.429076 0.268701 O\n",
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