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{
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{
"id": "mp-1193149",
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"structure_string": "Cr3 W20 C6\n1.0\n0.000000 5.799824 5.799824\n5.799824 0.000000 5.799824\n5.799824 5.799824 0.000000\nCr W C\n3 20 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Cr\n0.250000 0.250000 0.250000 Cr\n0.000000 0.000000 0.335243 W\n0.664757 0.000000 0.335243 W\n0.000000 0.664757 0.335243 W\n0.664757 0.335243 0.000000 W\n0.000000 0.335243 0.000000 W\n0.000000 0.335243 0.664757 W\n0.335243 0.664757 0.000000 W\n0.335243 0.000000 0.664757 W\n0.335243 0.000000 0.000000 W\n0.000000 0.000000 0.664757 W\n0.000000 0.664757 0.000000 W\n0.664757 0.000000 0.000000 W\n0.619224 0.619224 0.142329 W\n0.619224 0.142329 0.619224 W\n0.142329 0.619224 0.619224 W\n0.619224 0.619224 0.619224 W\n0.380776 0.380776 0.857671 W\n0.380776 0.857671 0.380776 W\n0.857671 0.380776 0.380776 W\n0.380776 0.380776 0.380776 W\n0.722074 0.722074 0.277926 C\n0.277926 0.722074 0.277926 C\n0.722074 0.277926 0.277926 C\n0.277926 0.277926 0.722074 C\n0.722074 0.277926 0.722074 C\n0.277926 0.722074 0.722074 C\n",
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"formula_full": "Cr3 W20 C6",
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{
"id": "mp-1199904",
"created_at": "2022-09-04T14:46:14.449353Z",
"structure_string": "Fe8 B8 O24\n1.0\n0.066136 0.000000 -3.148672\n0.000000 -10.364107 0.000000\n-12.350977 0.000000 1.372324\nFe B O\n8 8 24\ndirect\n0.752279 0.643124 0.997172 Fe\n0.247721 0.143124 0.502828 Fe\n0.247721 0.356876 0.002828 Fe\n0.752279 0.856876 0.497172 Fe\n0.289890 0.908399 0.097305 Fe\n0.710110 0.408399 0.402695 Fe\n0.710110 0.091601 0.902695 Fe\n0.289890 0.591601 0.597305 Fe\n0.220122 0.667361 0.362262 B\n0.779878 0.167361 0.137738 B\n0.779878 0.332639 0.637738 B\n0.220122 0.832639 0.862262 B\n0.379422 0.546650 0.201250 B\n0.620578 0.046650 0.298750 B\n0.620578 0.453350 0.798750 B\n0.379422 0.953350 0.701250 B\n0.213490 0.557606 0.426343 O\n0.786510 0.057606 0.073657 O\n0.786510 0.442394 0.573657 O\n0.213490 0.942394 0.926343 O\n0.199478 0.788962 0.409688 O\n0.800522 0.288962 0.090312 O\n0.800522 0.211038 0.590312 O\n0.199478 0.711038 0.909688 O\n0.259545 0.657992 0.253558 O\n0.740455 0.157992 0.246442 O\n0.740455 0.342008 0.746442 O\n0.259545 0.842008 0.753558 O\n0.398754 0.951002 0.247300 O\n0.601246 0.451002 0.252700 O\n0.601246 0.048998 0.752700 O\n0.398754 0.548998 0.747300 O\n0.287323 0.545578 0.084627 O\n0.712677 0.045578 0.415373 O\n0.712677 0.454422 0.915373 O\n0.287323 0.954422 0.584627 O\n0.781846 0.795771 0.082765 O\n0.218154 0.295771 0.417235 O\n0.218154 0.204229 0.917235 O\n0.781846 0.704229 0.582765 O\n",
"nsites": 40,
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"elements": [
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"density": 3.787766300929518,
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"formula_full": "Fe8 B8 O24",
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"updated_at": "2021-11-28T01:37:22.888000Z",
"spacegroup": 14
},
{
"id": "mp-1233377",
"created_at": "2022-09-04T14:46:14.452892Z",
"structure_string": "Gd6 Mg1 In2 O12\n1.0\n6.992414 -0.024871 -0.024496\n-0.188521 6.954682 -0.170870\n-0.183336 -0.331927 6.827497\nGd Mg In O\n6 1 2 12\ndirect\n0.072167 0.548982 0.257191 Gd\n0.246524 0.061015 0.537332 Gd\n0.426559 0.791904 0.935306 Gd\n0.593108 0.257131 0.113015 Gd\n0.746597 0.925328 0.449230 Gd\n0.894561 0.438742 0.739780 Gd\n0.301150 0.388584 0.854515 Mg\n0.968019 0.973850 0.974842 In\n0.492949 0.512445 0.500151 In\n0.135383 0.603157 0.926765 O\n0.064539 0.872535 0.321834 O\n0.201824 0.403792 0.561088 O\n0.355903 0.117479 0.888930 O\n0.395973 0.514905 0.194498 O\n0.461653 0.817349 0.601925 O\n0.531344 0.194485 0.425573 O\n0.569341 0.493201 0.822723 O\n0.656008 0.936156 0.126562 O\n0.797343 0.586957 0.461602 O\n0.930036 0.134643 0.634259 O\n0.899018 0.317359 0.062879 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Gd-In-Mg-O",
"density": 6.9586652644585625,
"density_atomic": 0.06333711591831526,
"volume": 331.55914498985595,
"volume_molar": 9.508075435210293,
"formula_full": "Gd6 Mg1 In2 O12",
"formula_reduced": "Gd6MgIn2O12",
"formula_anonymous": "AB2C6D12",
"energy": -218.02264955000004,
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"updated_at": "2021-11-28T01:37:29.485000Z",
"spacegroup": 1
},
{
"id": "mp-1234296",
"created_at": "2022-09-04T14:46:14.459459Z",
"structure_string": "Nd4 Mg1 Ta4 Ti4 O24\n1.0\n0.026488 0.008889 -5.342649\n0.013485 -7.613427 0.012489\n-11.307379 0.019727 0.054412\nNd Mg Ta Ti O\n4 1 4 4 24\ndirect\n0.544671 0.249072 0.048421 Nd\n0.943794 0.247740 0.571581 Nd\n0.455949 0.748209 0.948092 Nd\n0.046907 0.747390 0.448630 Nd\n0.101480 0.240581 0.315032 Mg\n0.560267 0.001542 0.360926 Ta\n0.447597 0.508479 0.641266 Ta\n0.047616 0.516870 0.135708 Ta\n0.953309 0.005533 0.858954 Ta\n0.952982 0.494743 0.859321 Ti\n0.045443 0.987643 0.131211 Ti\n0.455531 0.992488 0.643993 Ti\n0.559387 0.493925 0.364747 Ti\n0.838913 0.250139 0.879820 O\n0.726176 0.247841 0.380724 O\n0.178838 0.752913 0.120852 O\n0.332893 0.751549 0.612238 O\n0.364693 0.073013 0.220673 O\n0.119171 0.449284 0.716022 O\n0.619831 0.558030 0.786436 O\n0.882105 0.945132 0.283007 O\n0.618770 0.940471 0.786047 O\n0.883553 0.554659 0.286346 O\n0.359115 0.428813 0.224190 O\n0.123842 0.050183 0.713762 O\n0.952255 0.251466 0.146228 O\n0.527931 0.250078 0.642540 O\n0.039794 0.750071 0.861749 O\n0.468006 0.751314 0.359443 O\n0.758490 0.539367 0.027392 O\n0.726263 0.961196 0.524624 O\n0.236191 0.038608 0.975141 O\n0.254558 0.447798 0.470957 O\n0.233104 0.462346 0.979330 O\n0.249402 0.060422 0.457679 O\n0.761042 0.962376 0.023252 O\n0.730131 0.538706 0.526999 O\n",
"nsites": 37,
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"elements": [
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"Mg",
"Ta",
"Ti",
"O"
],
"chemical_system": "Mg-Nd-O-Ta-Ti",
"density": 6.861755405983357,
"density_atomic": 0.08044810992923901,
"volume": 459.9237947609293,
"volume_molar": 7.485745488982884,
"formula_full": "Nd4 Mg1 Ta4 Ti4 O24",
"formula_reduced": "Nd4MgTa4Ti4O24",
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"energy": -348.98432594,
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"updated_at": "2021-11-28T01:37:32.415000Z",
"spacegroup": 1
},
{
"id": "mp-1222882",
"created_at": "2022-09-04T14:46:14.469269Z",
"structure_string": "La1 Mn1 Al1 Ni3\n1.0\n2.617716 -4.534018 0.000000\n2.617716 4.534018 0.000000\n0.000000 0.000000 3.927152\nLa Mn Al Ni\n1 1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.000000 Mn\n0.333333 0.666667 0.000000 Al\n0.500508 0.001016 0.500000 Ni\n0.998984 0.499492 0.500000 Ni\n0.500508 0.499492 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Mn",
"Al",
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],
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"density": 7.070049767433889,
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"volume": 93.22093917604707,
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"formula_full": "La1 Mn1 Al1 Ni3",
"formula_reduced": "LaMnAlNi3",
"formula_anonymous": "ABCD3",
"energy": -37.31928834,
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"spacegroup": 187
},
{
"id": "mp-771053",
"created_at": "2022-09-04T14:46:14.482164Z",
"structure_string": "Mn10 Cr6 O32\n1.0\n4.128393 -4.122437 -0.000074\n-4.130789 -0.002482 -4.134804\n12.389072 12.371095 -8.258917\nMn Cr O\n10 6 32\ndirect\n0.124967 0.749948 0.375011 Mn\n0.374907 0.249907 0.124952 Mn\n0.500085 0.000193 0.000013 Mn\n0.249934 0.500174 0.249748 Mn\n0.875065 0.250027 0.124973 Mn\n0.999943 0.999596 0.500256 Mn\n0.374206 0.248953 0.624918 Mn\n0.125803 0.751131 0.875081 Mn\n0.874817 0.249045 0.624943 Mn\n0.625254 0.751114 0.875081 Mn\n0.374927 0.750177 0.124931 Cr\n0.625003 0.749898 0.375013 Cr\n0.125013 0.250020 0.375054 Cr\n0.874960 0.749603 0.624818 Cr\n0.749947 0.499925 0.750007 Cr\n0.625202 0.250293 0.875243 Cr\n0.229507 0.899123 0.066186 O\n0.669503 0.899280 0.066080 O\n0.191139 0.381805 0.073909 O\n0.080069 0.600684 0.183669 O\n0.520386 0.600915 0.183672 O\n0.080853 0.162558 0.183620 O\n0.668679 0.337003 0.066202 O\n0.416271 0.835480 0.315707 O\n0.169218 0.898470 0.566298 O\n0.417168 0.398091 0.315856 O\n0.558894 0.118231 0.176041 O\n0.308478 0.618437 0.425836 O\n0.941501 0.881558 0.324232 O\n0.833664 0.664312 0.434284 O\n0.019451 0.599220 0.683439 O\n0.270343 0.100376 0.433792 O\n0.979644 0.399461 0.316275 O\n0.729491 0.898347 0.566283 O\n0.168958 0.337052 0.566166 O\n0.059003 0.118532 0.676202 O\n0.579944 0.599206 0.683527 O\n0.690986 0.381484 0.574067 O\n0.441161 0.881837 0.823833 O\n0.832713 0.101738 0.434209 O\n0.331430 0.663383 0.933949 O\n0.580271 0.160943 0.682832 O\n0.480546 0.400798 0.816549 O\n0.919836 0.839231 0.817210 O\n0.808870 0.618217 0.925868 O\n0.920308 0.400984 0.816456 O\n0.331205 0.101520 0.933900 O\n0.770475 0.101720 0.933804 O\n",
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],
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"volume": 563.0821418176877,
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"formula_full": "Mn10 Cr6 O32",
"formula_reduced": "Mn5Cr3O16",
"formula_anonymous": "A3B5C16",
"energy": -394.33792703000006,
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"updated_at": "2021-11-28T01:37:21.888000Z",
"spacegroup": 1
},
{
"id": "mp-738635",
"created_at": "2022-09-04T14:46:14.196565Z",
"structure_string": "Na8 Zn8 P16 H8 Cl8 O56\n1.0\n8.019800 0.000000 0.000000\n0.000000 8.019800 0.000000\n0.000000 0.000000 22.606429\nNa Zn P H Cl O\n8 8 16 8 8 56\ndirect\n0.145238 0.854762 0.750000 Na\n0.854762 0.145238 0.250000 Na\n0.354762 0.354762 0.500000 Na\n0.645238 0.645238 0.000000 Na\n0.849372 0.150628 0.750000 Na\n0.150628 0.849372 0.250000 Na\n0.650628 0.650628 0.500000 Na\n0.349372 0.349372 0.000000 Na\n0.001321 0.508697 0.629697 Zn\n0.998679 0.491303 0.129697 Zn\n0.008697 0.498679 0.379697 Zn\n0.991303 0.501321 0.879697 Zn\n0.491303 0.998679 0.870303 Zn\n0.508697 0.001321 0.370303 Zn\n0.498679 0.008697 0.620303 Zn\n0.501321 0.991303 0.120303 Zn\n0.374110 0.640193 0.642951 P\n0.625890 0.359807 0.142951 P\n0.140193 0.125890 0.392951 P\n0.859807 0.874110 0.892951 P\n0.359807 0.625890 0.857049 P\n0.640193 0.374110 0.357049 P\n0.125890 0.140193 0.607049 P\n0.874110 0.859807 0.107049 P\n0.863202 0.874492 0.608915 P\n0.136798 0.125508 0.108915 P\n0.374492 0.636798 0.358915 P\n0.625508 0.363202 0.858915 P\n0.125508 0.136798 0.891085 P\n0.874492 0.863202 0.391085 P\n0.636798 0.374492 0.641085 P\n0.363202 0.625508 0.141085 P\n0.285729 0.838502 0.469822 H\n0.714271 0.161498 0.969822 H\n0.338502 0.214271 0.219822 H\n0.661498 0.785729 0.719822 H\n0.161498 0.714271 0.030178 H\n0.838502 0.285729 0.530178 H\n0.214271 0.338502 0.780178 H\n0.785729 0.661498 0.280178 H\n0.184569 0.783078 0.510525 Cl\n0.815431 0.216922 0.010525 Cl\n0.283078 0.315431 0.260525 Cl\n0.716922 0.684569 0.760525 Cl\n0.216922 0.815431 0.989475 Cl\n0.783078 0.184569 0.489475 Cl\n0.315431 0.283078 0.739475 Cl\n0.684569 0.716922 0.239475 Cl\n0.871146 0.897557 0.675711 O\n0.128854 0.102443 0.175711 O\n0.397557 0.628854 0.425711 O\n0.602443 0.371146 0.925711 O\n0.102443 0.128854 0.824289 O\n0.897557 0.871146 0.324289 O\n0.628854 0.397557 0.574289 O\n0.371146 0.602443 0.074289 O\n0.390407 0.614741 0.574705 O\n0.609593 0.385259 0.074705 O\n0.114741 0.109593 0.324705 O\n0.885259 0.890407 0.824705 O\n0.385259 0.609593 0.925295 O\n0.614741 0.390407 0.425295 O\n0.109593 0.114741 0.675295 O\n0.890407 0.885259 0.175295 O\n0.991762 0.011930 0.579784 O\n0.008238 0.988070 0.079784 O\n0.511930 0.508238 0.329784 O\n0.488070 0.491762 0.829784 O\n0.988070 0.008238 0.920216 O\n0.011930 0.991762 0.420216 O\n0.508238 0.511930 0.670216 O\n0.491762 0.488070 0.170216 O\n0.425133 0.812744 0.666750 O\n0.574867 0.187256 0.166750 O\n0.312744 0.074867 0.416750 O\n0.687256 0.925133 0.916750 O\n0.187256 0.574867 0.833250 O\n0.812744 0.425133 0.333250 O\n0.074867 0.312744 0.583250 O\n0.925133 0.687256 0.083250 O\n0.807266 0.411807 0.669758 O\n0.192734 0.588193 0.169758 O\n0.911807 0.692734 0.419758 O\n0.088193 0.307266 0.919758 O\n0.588193 0.192734 0.830242 O\n0.411807 0.807266 0.330242 O\n0.692734 0.911807 0.580242 O\n0.307266 0.088193 0.080242 O\n0.200832 0.599824 0.668240 O\n0.799168 0.400176 0.168240 O\n0.099824 0.299168 0.418240 O\n0.900176 0.700832 0.918240 O\n0.400176 0.799168 0.831760 O\n0.599824 0.200832 0.331760 O\n0.299168 0.099824 0.581760 O\n0.700832 0.900176 0.081760 O\n0.919641 0.703343 0.585287 O\n0.080359 0.296657 0.085287 O\n0.203343 0.580359 0.335287 O\n0.796657 0.419641 0.835287 O\n0.296657 0.080359 0.914713 O\n0.703343 0.919641 0.414713 O\n0.580359 0.203343 0.664713 O\n0.419641 0.796657 0.164713 O\n",
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],
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"density": 2.730015078167605,
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"volume": 1453.982035331625,
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"formula_full": "Na8 Zn8 P16 H8 Cl8 O56",
"formula_reduced": "NaZnP2HClO7",
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