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{
"id": "mp-625714",
"created_at": "2022-09-04T14:39:13.013736Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.248106 0.000000 0.000000\n0.000000 6.172755 0.000000\n0.000000 1.451796 7.718100\nMo H O\n2 8 10\ndirect\n0.914223 0.994725 0.725765 Mo\n0.085777 0.994725 0.225765 Mo\n0.564075 0.433209 0.117223 H\n0.770895 0.625735 0.897350 H\n0.290277 0.555201 0.995091 H\n0.435925 0.433209 0.617223 H\n0.229105 0.625735 0.397350 H\n0.709723 0.555201 0.495091 H\n0.994367 0.425696 0.775517 H\n0.005633 0.425696 0.275517 H\n0.007647 0.987181 0.004259 O\n0.992353 0.987181 0.504259 O\n0.507051 0.500587 0.999238 O\n0.492949 0.500587 0.499238 O\n0.506252 0.994277 0.739989 O\n0.493748 0.994277 0.239989 O\n0.014757 0.297203 0.714865 O\n0.960864 0.679336 0.818491 O\n0.039136 0.679336 0.318491 O\n0.985243 0.297203 0.214865 O\n",
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"volume": 202.38801271832276,
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"formula_full": "Mo2 H8 O10",
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"updated_at": "2021-11-28T01:34:35.593000Z",
"spacegroup": 7
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{
"id": "mp-1518454",
"created_at": "2022-09-04T14:39:13.020849Z",
"structure_string": "Ba2 Sr2 Dy2 Nb2 O12\n1.0\n5.973343 -0.025526 -0.007411\n-0.026938 5.977780 -0.011478\n-0.011890 -0.017487 8.459495\nBa Sr Dy Nb O\n2 2 2 2 12\ndirect\n0.504206 0.519093 0.249981 Ba\n0.495794 0.480907 0.750019 Ba\n0.996534 0.023221 0.250593 Sr\n0.003466 0.976779 0.749407 Sr\n-0.000000 0.500000 -0.000000 Dy\n0.500000 0.000000 0.500000 Dy\n0.500000 0.000000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.231667 0.204884 0.966415 O\n0.261623 0.711061 0.529565 O\n0.768333 0.795116 0.033585 O\n0.738377 0.288939 0.470435 O\n0.290602 0.737374 0.969095 O\n0.203056 0.229656 0.532384 O\n0.709398 0.262626 0.030905 O\n0.796944 0.770344 0.467616 O\n0.432820 0.994274 0.236329 O\n0.054021 0.484738 0.263657 O\n0.567180 0.005726 0.763671 O\n0.945979 0.515262 0.736343 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ba-Dy-Nb-O-Sr",
"density": 6.336862156786967,
"density_atomic": 0.06621235441102467,
"volume": 302.0584327185608,
"volume_molar": 9.095191997880814,
"formula_full": "Ba2 Sr2 Dy2 Nb2 O12",
"formula_reduced": "BaSrDyNbO6",
"formula_anonymous": "ABCDE6",
"energy": -165.12128639,
"energy_per_atom": -8.2560643195,
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"updated_at": "2021-11-28T01:34:33.920000Z",
"spacegroup": 2
},
{
"id": "mp-1233121",
"created_at": "2022-09-04T14:39:13.041259Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.619331 -0.007962 -1.511079\n-1.388855 6.664851 -2.789557\n-0.538781 -0.175287 10.766138\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.375101 0.656643 0.977368 Sr\n0.787725 0.109896 0.934900 Sr\n0.097852 0.969443 0.190106 Mg\n0.058559 0.426232 0.571012 Zn\n0.897179 0.651803 0.346411 Zn\n0.598935 0.852211 0.539042 Sn\n0.423295 0.241468 0.582390 Sn\n0.274321 0.435278 0.190267 P\n0.811462 0.621809 0.821689 P\n0.703233 0.040210 0.280624 P\n0.173593 0.920121 0.713285 P\n0.964308 0.770875 0.981657 O\n0.555474 0.504226 0.219237 O\n0.680375 0.738798 0.740797 O\n0.970643 0.043393 0.720394 O\n0.610329 0.460788 0.819245 O\n0.058291 0.712774 0.569930 O\n0.755970 0.257807 0.395138 O\n0.298734 0.898901 0.851203 O\n0.203209 0.220478 0.177510 O\n0.726320 0.023287 0.136923 O\n0.124116 0.431825 0.043185 O\n0.201160 0.587429 0.313675 O\n0.983701 0.504755 0.753979 O\n0.443262 0.916057 0.244953 O\n0.917013 0.928275 0.330975 O\n0.389172 0.038181 0.691603 O\n",
"nsites": 27,
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"elements": [
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"Sn",
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],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.988537505763324,
"density_atomic": 0.06843400002621598,
"volume": 394.5407252192876,
"volume_molar": 8.799925121566785,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.65190762,
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"updated_at": "2021-11-28T01:34:36.480000Z",
"spacegroup": 1
},
{
"id": "mp-1228330",
"created_at": "2022-09-04T14:39:13.158921Z",
"structure_string": "Ba8 Mn6 Co2 Cl1 O22\n1.0\n2.907669 -5.033539 0.000000\n2.907669 5.033539 0.000000\n0.000000 0.000000 19.898260\nBa Mn Co Cl O\n8 6 2 1 22\ndirect\n0.000076 0.999924 0.382480 Ba\n0.000076 0.999924 0.617520 Ba\n0.000648 0.999352 0.847213 Ba\n0.000648 0.999352 0.152787 Ba\n0.333059 0.666941 0.265496 Ba\n0.333059 0.666941 0.734504 Ba\n0.333342 0.666658 0.500000 Ba\n0.669972 0.330028 0.000000 Ba\n0.667349 0.332651 0.180597 Mn\n0.667349 0.332651 0.819403 Mn\n0.666307 0.333693 0.310342 Mn\n0.666307 0.333693 0.689658 Mn\n0.666716 0.333284 0.437065 Mn\n0.666716 0.333284 0.562935 Mn\n0.334857 0.665143 0.090219 Co\n0.334857 0.665143 0.909781 Co\n0.994792 0.005208 0.000000 Cl\n0.371986 0.186564 0.251120 O\n0.813470 0.186530 0.250808 O\n0.813436 0.628014 0.251120 O\n0.371986 0.186564 0.748880 O\n0.813470 0.186530 0.749192 O\n0.813436 0.628014 0.748880 O\n0.506225 0.493775 0.127491 O\n0.508492 0.016126 0.128304 O\n0.983874 0.491508 0.128304 O\n0.506225 0.493775 0.872509 O\n0.508492 0.016126 0.871696 O\n0.983874 0.491508 0.871696 O\n0.963213 0.481509 0.375820 O\n0.518294 0.481706 0.375869 O\n0.518491 0.036787 0.375820 O\n0.963213 0.481509 0.624180 O\n0.518294 0.481706 0.624131 O\n0.518491 0.036787 0.624180 O\n0.369745 0.184901 0.500000 O\n0.815234 0.184766 0.500000 O\n0.815099 0.630255 0.500000 O\n0.310160 0.689840 0.000000 O\n",
"nsites": 39,
"nelements": 5,
"elements": [
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"Mn",
"Co",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Co-Mn-O",
"density": 5.512404857641421,
"density_atomic": 0.06695778922788286,
"volume": 582.4565065502409,
"volume_molar": 8.993936074419008,
"formula_full": "Ba8 Mn6 Co2 Cl1 O22",
"formula_reduced": "Ba8Mn6Co2ClO22",
"formula_anonymous": "AB2C6D8E22",
"energy": -289.05701978,
"energy_per_atom": -7.411718455897437,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.658000Z",
"spacegroup": 38
},
{
"id": "mp-568005",
"created_at": "2022-09-04T14:39:13.020302Z",
"structure_string": "Cs1 Yb1 Br3\n1.0\n5.737309 0.000000 0.000000\n0.000000 5.737309 0.000000\n0.000000 0.000000 5.737309\nCs Yb Br\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Yb\n0.000000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Br-Cs-Yb",
"density": 4.797825693373753,
"density_atomic": 0.026475567754842395,
"volume": 188.85336270401595,
"volume_molar": 22.746030664058367,
"formula_full": "Cs1 Yb1 Br3",
"formula_reduced": "CsYbBr3",
"formula_anonymous": "ABC3",
"energy": -19.07552286,
"energy_per_atom": -3.815104572,
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"total_magnetization": 9.42e-05,
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"updated_at": "2021-11-28T01:34:44.831000Z",
"spacegroup": 221
},
{
"id": "mp-1192193",
"created_at": "2022-09-04T14:39:13.022143Z",
"structure_string": "Dy8 Rh5 C12\n1.0\n0.000000 3.556964 0.000000\n0.510601 0.000000 -7.400764\n-13.970126 -1.778482 0.000000\nDy Rh C\n8 5 12\ndirect\n0.293713 0.883998 0.587426 Dy\n0.706287 0.116002 0.412574 Dy\n0.300426 0.390778 0.600852 Dy\n0.699574 0.609222 0.399148 Dy\n0.411936 0.171678 0.823873 Dy\n0.588064 0.828322 0.176127 Dy\n0.452938 0.703081 0.905875 Dy\n0.547062 0.296919 0.094125 Dy\n0.000000 0.000000 0.000000 Rh\n0.109963 0.492553 0.219925 Rh\n0.890037 0.507447 0.780075 Rh\n0.116615 0.127703 0.233229 Rh\n0.883385 0.872297 0.766771 Rh\n0.022682 0.755319 0.045365 C\n0.977318 0.244681 0.954635 C\n0.047827 0.613932 0.095655 C\n0.952173 0.386068 0.904345 C\n0.168299 0.347244 0.336599 C\n0.831701 0.652756 0.663401 C\n0.216473 0.364739 0.432946 C\n0.783527 0.635261 0.567054 C\n0.158679 0.873672 0.317357 C\n0.841321 0.126328 0.682643 C\n0.207185 0.869021 0.414370 C\n0.792815 0.130979 0.585630 C\n",
"nsites": 25,
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"density": 8.84404399494397,
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"volume": 367.7531050089703,
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"formula_full": "Dy8 Rh5 C12",
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"formula_anonymous": "A5B8C12",
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"spacegroup": 12
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{
"id": "mp-1104855",
"created_at": "2022-09-04T14:39:13.024279Z",
"structure_string": "Yb1 Mn4 Al8\n1.0\n0.000000 0.000000 5.173352\n-4.389970 4.389970 2.586676\n-4.389970 -4.389970 2.586676\nYb Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.331760 0.668240 Al\n0.000000 0.668240 0.331760 Al\n0.668240 0.331760 0.331760 Al\n0.331760 0.668240 0.668240 Al\n0.500000 0.773541 0.226459 Al\n0.500000 0.226459 0.773541 Al\n0.726459 0.773541 0.773541 Al\n0.273541 0.226459 0.226459 Al\n",
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"formula_full": "Yb1 Mn4 Al8",
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"formula_anonymous": "AB4C8",
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{
"id": "mp-553025",
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"structure_string": "Ca2 Bi2 Cl2 O4\n1.0\n4.171462 0.000000 0.000000\n0.000000 6.513398 0.000000\n0.000000 1.996947 7.566403\nCa Bi Cl O\n2 2 2 4\ndirect\n0.250000 0.670650 0.078758 Ca\n0.750000 0.329350 0.921242 Ca\n0.250000 0.675743 0.592851 Bi\n0.750000 0.324257 0.407149 Bi\n0.250000 0.055550 0.184969 Cl\n0.750000 0.944450 0.815031 Cl\n0.750000 0.529104 0.598058 O\n0.250000 0.470896 0.401942 O\n0.750000 0.511356 0.142805 O\n0.250000 0.488644 0.857195 O\n",
"nsites": 10,
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"volume": 205.5821374155057,
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"formula_full": "Ca2 Bi2 Cl2 O4",
"formula_reduced": "CaBiClO2",
"formula_anonymous": "ABCD2",
"energy": -59.60475163,
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"spacegroup": 11
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{
"id": "mp-22420",
"created_at": "2022-09-04T14:39:13.032326Z",
"structure_string": "Cu4 Te4 O16\n1.0\n4.782546 -0.032451 0.000000\n-0.037934 5.600994 0.000000\n0.000000 0.000000 10.465388\nCu Te O\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.467929 0.206158 0.751210 Te\n0.032071 0.293842 0.251210 Te\n0.967929 0.706158 0.748790 Te\n0.532071 0.793842 0.248790 Te\n0.295222 0.229166 0.918146 O\n0.704778 0.770834 0.081854 O\n0.660325 0.241107 0.592855 O\n0.795222 0.729166 0.581854 O\n0.789376 0.032218 0.330886 O\n0.774620 0.532627 0.319708 O\n0.289376 0.532218 0.169114 O\n0.725380 0.967373 0.819708 O\n0.710624 0.467782 0.830886 O\n0.160325 0.741107 0.907145 O\n0.210624 0.967782 0.669114 O\n0.339675 0.758893 0.407145 O\n0.225380 0.467373 0.680292 O\n0.204778 0.270834 0.418146 O\n0.839675 0.258893 0.092855 O\n0.274620 0.032627 0.180292 O\n",
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"formula_full": "Cu4 Te4 O16",
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{
"id": "mp-1069613",
"created_at": "2022-09-04T14:39:13.035099Z",
"structure_string": "Er2 Bi1 O2\n1.0\n-1.926625 1.926625 6.742918\n1.926625 -1.926625 6.742918\n1.926625 1.926625 -6.742918\nEr Bi O\n2 1 2\ndirect\n0.669392 0.669392 0.000000 Er\n0.330608 0.330608 0.000000 Er\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n",
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{
"id": "mp-1205131",
"created_at": "2022-09-04T14:39:13.046107Z",
"structure_string": "K4 Na4 Eu8 Nb4 O26\n1.0\n2.872658 12.264180 0.000000\n-2.872658 12.264180 0.000000\n0.000000 5.075930 10.191026\nK Na Eu Nb O\n4 4 8 4 26\ndirect\n0.801657 0.697063 0.366673 K\n0.302937 0.198343 0.133327 K\n0.198343 0.302937 0.633327 K\n0.697063 0.801657 0.866673 K\n0.880015 0.803448 0.022692 Na\n0.196552 0.119985 0.477308 Na\n0.119985 0.196552 0.977308 Na\n0.803448 0.880015 0.522692 Na\n0.604718 0.520922 0.551748 Eu\n0.479078 0.395282 0.948252 Eu\n0.395282 0.479078 0.448252 Eu\n0.520922 0.604718 0.051748 Eu\n0.970894 0.903955 0.174353 Eu\n0.096045 0.029106 0.325647 Eu\n0.029106 0.096045 0.825647 Eu\n0.903955 0.970894 0.674353 Eu\n0.684597 0.616369 0.218462 Nb\n0.383631 0.315403 0.281538 Nb\n0.315403 0.383631 0.781538 Nb\n0.616369 0.684597 0.718462 Nb\n0.908663 0.354039 0.358994 O\n0.645961 0.091337 0.141006 O\n0.091337 0.645961 0.641006 O\n0.354039 0.908663 0.858994 O\n0.860245 0.407290 0.623602 O\n0.592710 0.139755 0.876398 O\n0.139755 0.592710 0.376398 O\n0.407290 0.860245 0.123602 O\n0.181237 0.559373 0.136723 O\n0.440627 0.818763 0.363277 O\n0.818763 0.440627 0.863277 O\n0.559373 0.181237 0.636723 O\n0.798569 0.671673 0.124062 O\n0.328327 0.201431 0.375938 O\n0.201431 0.328327 0.875938 O\n0.671673 0.798569 0.624062 O\n0.241235 0.758765 0.250000 O\n0.758765 0.241235 0.750000 O\n0.370123 0.831628 0.659376 O\n0.168372 0.629877 0.840624 O\n0.629877 0.168372 0.340624 O\n0.831628 0.370123 0.159377 O\n0.750722 0.247441 0.478785 O\n0.752559 0.249278 0.021215 O\n0.249278 0.752559 0.521215 O\n0.247441 0.750722 0.978785 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
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"Na",
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-K-Na-Nb-O",
"density": 5.206960732491188,
"density_atomic": 0.06406008132236515,
"volume": 718.0758914200773,
"volume_molar": 9.400769770639526,
"formula_full": "K4 Na4 Eu8 Nb4 O26",
"formula_reduced": "K2Na2Eu4Nb2O13",
"formula_anonymous": "A2B2C2D4E13",
"energy": -394.0774313500001,
"energy_per_atom": -8.56690068152174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.21543135,
"band_gap": 0.0114,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.0008988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.963000Z",
"spacegroup": 15
},
{
"id": "mp-1180444",
"created_at": "2022-09-04T14:39:13.049977Z",
"structure_string": "Mg1 Sn1 O6\n1.0\n0.000000 4.084388 4.084388\n4.084388 0.000000 4.084388\n4.084388 4.084388 0.000000\nMg Sn O\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.252921 0.252921 0.747079 O\n0.747079 0.747079 0.252921 O\n0.252921 0.747079 0.747079 O\n0.747079 0.252921 0.252921 O\n0.747079 0.252921 0.747079 O\n0.252921 0.747079 0.252921 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 2.912438362232594,
"density_atomic": 0.05870553045837877,
"volume": 136.27336193941497,
"volume_molar": 10.258217092969796,
"formula_full": "Mg1 Sn1 O6",
"formula_reduced": "MgSnO6",
"formula_anonymous": "ABC6",
"energy": -41.89760124,
"energy_per_atom": -5.237200155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.77560124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.522000Z",
"spacegroup": 225
}
]
}