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{
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{
"id": "mp-1199178",
"created_at": "2022-09-04T14:47:30.556328Z",
"structure_string": "K8 Mo4 C8 O32\n1.0\n12.942195 0.000000 0.000000\n0.000000 7.557858 0.000000\n0.000000 0.672455 9.046427\nK Mo C O\n8 4 8 32\ndirect\n0.514736 0.269688 0.370490 K\n0.014736 0.230312 0.629510 K\n0.485264 0.730312 0.629510 K\n0.985264 0.769688 0.370490 K\n0.367115 0.159481 0.900126 K\n0.867115 0.340519 0.099874 K\n0.632885 0.840519 0.099874 K\n0.132885 0.659481 0.900126 K\n0.265970 0.433851 0.545307 Mo\n0.765970 0.066149 0.454693 Mo\n0.734030 0.566149 0.454693 Mo\n0.234030 0.933851 0.545307 Mo\n0.248095 0.429814 0.206702 C\n0.748095 0.070186 0.793298 C\n0.751905 0.570186 0.793298 C\n0.251905 0.929814 0.206702 C\n0.136363 0.471997 0.259549 C\n0.636363 0.028003 0.740451 C\n0.863637 0.528003 0.740451 C\n0.363637 0.971997 0.259549 C\n0.282444 0.676417 0.512817 O\n0.782444 0.823583 0.487183 O\n0.717556 0.323583 0.487183 O\n0.217556 0.176417 0.512817 O\n0.125525 0.473991 0.400962 O\n0.625525 0.026009 0.599038 O\n0.874475 0.526009 0.599038 O\n0.374475 0.973991 0.400962 O\n0.315556 0.410282 0.311841 O\n0.815556 0.089718 0.688159 O\n0.684444 0.589718 0.688159 O\n0.184444 0.910282 0.311841 O\n0.392030 0.371335 0.605417 O\n0.892030 0.128665 0.394583 O\n0.607970 0.628665 0.394583 O\n0.107970 0.871335 0.605417 O\n0.065917 0.504401 0.167481 O\n0.565917 0.995599 0.832519 O\n0.934083 0.495599 0.832519 O\n0.434083 0.004401 0.167481 O\n0.265637 0.418668 0.072881 O\n0.765637 0.081332 0.927119 O\n0.734363 0.581332 0.927119 O\n0.234363 0.918668 0.072881 O\n0.189859 0.421797 0.707192 O\n0.689859 0.078203 0.292808 O\n0.810141 0.578203 0.292808 O\n0.310141 0.921797 0.707192 O\n0.529834 0.437504 0.016112 O\n0.029834 0.062496 0.983888 O\n0.470166 0.562496 0.983888 O\n0.970166 0.937504 0.016112 O\n",
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"elements": [
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],
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"volume": 884.8787177987841,
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"formula_full": "K8 Mo4 C8 O32",
"formula_reduced": "K2Mo(CO4)2",
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"energy": -364.32671637,
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"updated_at": "2021-11-28T01:38:09.858000Z",
"spacegroup": 14
},
{
"id": "mp-1198222",
"created_at": "2022-09-04T14:42:43.299901Z",
"structure_string": "Na2 Nd2 Si12 O30\n1.0\n3.764809 -15.682508 0.000000\n3.764809 15.682508 0.000000\n0.000000 0.000000 7.162696\nNa Nd Si O\n2 2 12 30\ndirect\n0.623348 0.376652 0.028216 Na\n0.376652 0.623348 0.028216 Na\n0.130177 0.869823 0.997564 Nd\n0.869823 0.130177 0.997564 Nd\n0.083327 0.916673 0.497520 Si\n0.916673 0.083327 0.497520 Si\n0.340547 0.241400 0.755274 Si\n0.659453 0.758600 0.755274 Si\n0.241400 0.340547 0.755274 Si\n0.758600 0.659453 0.755274 Si\n0.181655 0.818345 0.593438 Si\n0.818345 0.181655 0.593438 Si\n0.495894 0.090578 0.289221 Si\n0.504106 0.909422 0.289221 Si\n0.090578 0.495894 0.289221 Si\n0.909422 0.504106 0.289221 Si\n0.128992 0.871008 0.615921 O\n0.871008 0.128992 0.615921 O\n0.234375 0.119446 0.562621 O\n0.765625 0.880554 0.562621 O\n0.119446 0.234375 0.562621 O\n0.880554 0.765625 0.562621 O\n0.259144 0.259144 0.821140 O\n0.740856 0.740856 0.821140 O\n0.323805 0.155747 0.913850 O\n0.676195 0.844253 0.913850 O\n0.155747 0.323805 0.913850 O\n0.844253 0.676195 0.913850 O\n0.555413 0.444587 0.695865 O\n0.444587 0.555413 0.695865 O\n0.414060 0.082436 0.138194 O\n0.585940 0.917564 0.138194 O\n0.082436 0.414060 0.138194 O\n0.917564 0.585940 0.138194 O\n0.373358 0.981095 0.481453 O\n0.626642 0.018905 0.481453 O\n0.981095 0.373358 0.481453 O\n0.018905 0.626642 0.481453 O\n0.500000 0.000000 0.206015 O\n0.000000 0.500000 0.206015 O\n0.700589 0.299411 0.356319 O\n0.299411 0.700589 0.356319 O\n0.092875 0.907125 0.276525 O\n0.907125 0.092875 0.276525 O\n0.196484 0.803516 0.809753 O\n0.803516 0.196484 0.809753 O\n",
"nsites": 46,
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"elements": [
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"Nd",
"Si",
"O"
],
"chemical_system": "Na-Nd-O-Si",
"density": 2.2606707991935613,
"density_atomic": 0.054386717901754755,
"volume": 845.7947413391503,
"volume_molar": 11.072815187852507,
"formula_full": "Na2 Nd2 Si12 O30",
"formula_reduced": "NaNd(Si2O5)3",
"formula_anonymous": "ABC6D15",
"energy": -364.31647663,
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"updated_at": "2021-11-28T01:35:54.001000Z",
"spacegroup": 35
},
{
"id": "mp-32027",
"created_at": "2022-09-04T14:39:24.336259Z",
"structure_string": "Li4 Mn6 P8 O28\n1.0\n5.360708 0.000000 0.000000\n2.068550 6.312817 0.000000\n2.023305 1.785814 15.997282\nLi Mn P O\n4 6 8 28\ndirect\n0.925985 0.783260 0.004507 Li\n0.355052 0.690717 0.116578 Li\n0.074015 0.216740 0.995493 Li\n0.644948 0.309283 0.883422 Li\n0.255436 0.970928 0.331798 Mn\n0.744564 0.029072 0.668202 Mn\n0.963997 0.381393 0.186751 Mn\n0.036003 0.618607 0.813249 Mn\n0.837298 0.708804 0.424058 Mn\n0.162702 0.291196 0.575942 Mn\n0.167204 0.092334 0.790644 P\n0.563720 0.243245 0.073301 P\n0.370696 0.443012 0.317945 P\n0.717996 0.217190 0.461118 P\n0.436280 0.756755 0.926699 P\n0.629304 0.556988 0.682055 P\n0.832796 0.907666 0.209356 P\n0.282004 0.782810 0.538882 P\n0.326638 0.139654 0.709538 O\n0.577884 0.158743 0.545920 O\n0.599349 0.468848 0.257749 O\n0.605204 0.053660 0.150201 O\n0.891744 0.023227 0.418710 O\n0.865410 0.379217 0.465073 O\n0.978673 0.713980 0.160296 O\n0.283273 0.859656 0.004809 O\n0.219474 0.304322 0.290339 O\n0.737443 0.678180 0.928230 O\n0.467819 0.322697 0.407022 O\n0.977585 0.964564 0.782706 O\n0.673362 0.860346 0.290462 O\n0.716727 0.140344 0.995191 O\n0.780526 0.695678 0.709661 O\n0.394796 0.946340 0.849799 O\n0.400651 0.531152 0.742251 O\n0.182908 0.659634 0.339142 O\n0.134590 0.620783 0.534927 O\n0.322209 0.584440 0.907806 O\n0.677791 0.415560 0.092194 O\n0.021327 0.286020 0.839704 O\n0.022415 0.035436 0.217294 O\n0.817092 0.340366 0.660858 O\n0.422116 0.841257 0.454080 O\n0.532181 0.677303 0.592978 O\n0.108256 0.976773 0.581290 O\n0.262557 0.321820 0.071770 O\n",
"nsites": 46,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2303843408371553,
"density_atomic": 0.08497012937305089,
"volume": 541.3667172147364,
"volume_molar": 7.087362117057081,
"formula_full": "Li4 Mn6 P8 O28",
"formula_reduced": "Li2Mn3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -364.30353429,
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"updated_at": "2021-11-28T01:34:23.175000Z",
"spacegroup": 2
},
{
"id": "mp-1044292",
"created_at": "2022-09-04T14:44:23.584866Z",
"structure_string": "Ca4 Mo12 O28\n1.0\n5.803966 0.000000 0.000000\n0.000000 11.351833 0.000000\n0.000000 0.000000 10.506624\nCa Mo O\n4 12 28\ndirect\n0.668272 0.750000 0.920412 Ca\n0.168272 0.250000 0.579588 Ca\n0.331728 0.250000 0.079588 Ca\n0.831728 0.750000 0.420412 Ca\n0.325933 0.017595 0.316914 Mo\n0.825933 0.982405 0.183086 Mo\n0.674067 0.517595 0.683086 Mo\n0.174067 0.482405 0.816914 Mo\n0.317384 0.750000 0.213360 Mo\n0.817384 0.250000 0.286640 Mo\n0.682616 0.250000 0.786640 Mo\n0.182616 0.750000 0.713360 Mo\n0.825933 0.517595 0.183086 Mo\n0.325933 0.482405 0.316914 Mo\n0.174067 0.017595 0.816914 Mo\n0.674067 0.982405 0.683086 Mo\n0.916856 0.113389 0.725614 O\n0.416856 0.886611 0.774386 O\n0.083144 0.613389 0.274386 O\n0.583144 0.386611 0.225614 O\n0.083144 0.886611 0.274386 O\n0.583144 0.113389 0.225614 O\n0.916856 0.386611 0.725614 O\n0.416856 0.613389 0.774386 O\n0.450426 0.122319 0.729122 O\n0.950426 0.877681 0.770878 O\n0.549574 0.622319 0.270878 O\n0.049574 0.377681 0.229122 O\n0.549574 0.877681 0.270878 O\n0.049574 0.122319 0.229122 O\n0.450426 0.377681 0.729122 O\n0.950426 0.622319 0.770878 O\n0.173232 0.750000 0.540090 O\n0.673232 0.250000 0.959910 O\n0.826768 0.250000 0.459910 O\n0.326768 0.750000 0.040090 O\n0.225911 0.412000 0.967909 O\n0.725911 0.588000 0.532091 O\n0.774089 0.912000 0.032091 O\n0.274089 0.087999 0.467909 O\n0.774089 0.588000 0.032091 O\n0.274089 0.412000 0.467909 O\n0.225911 0.087999 0.967909 O\n0.725911 0.912000 0.532091 O\n",
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"volume": 692.2357806455652,
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"formula_full": "Ca4 Mo12 O28",
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"updated_at": "2021-11-28T01:36:40.259000Z",
"spacegroup": 62
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{
"id": "mp-770065",
"created_at": "2022-09-04T14:48:19.050930Z",
"structure_string": "Gd8 Ti4 O20\n1.0\n7.148816 0.000000 0.000000\n0.000000 6.919700 0.000000\n0.000000 2.240559 9.314282\nGd Ti O\n8 4 20\ndirect\n0.873347 0.269716 0.029217 Gd\n0.626653 0.769716 0.029217 Gd\n0.860068 0.469713 0.360618 Gd\n0.639932 0.969713 0.360618 Gd\n0.360068 0.030287 0.639382 Gd\n0.139932 0.530287 0.639382 Gd\n0.373347 0.230284 0.970783 Gd\n0.126653 0.730284 0.970783 Gd\n0.405089 0.480004 0.299143 Ti\n0.094911 0.980004 0.299143 Ti\n0.905089 0.019996 0.700857 Ti\n0.594911 0.519996 0.700857 Ti\n0.138854 0.013000 0.104059 O\n0.614286 0.071539 0.109365 O\n0.361146 0.513000 0.104059 O\n0.885714 0.571539 0.109365 O\n0.918807 0.181675 0.280829 O\n0.305329 0.011124 0.396134 O\n0.581193 0.681675 0.280829 O\n0.571320 0.289622 0.384141 O\n0.194671 0.511124 0.396134 O\n0.928680 0.789622 0.384141 O\n0.071320 0.210378 0.615859 O\n0.805329 0.488876 0.603866 O\n0.428680 0.710378 0.615859 O\n0.418807 0.318325 0.719171 O\n0.694671 0.988876 0.603866 O\n0.081193 0.818325 0.719171 O\n0.114286 0.428461 0.890635 O\n0.638854 0.487000 0.895941 O\n0.385714 0.928461 0.890635 O\n0.861146 0.987000 0.895941 O\n",
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"elements": [
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],
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"density": 6.3770246736099,
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"volume": 460.755754449118,
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"formula_full": "Gd8 Ti4 O20",
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"energy": -364.27963292,
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"spacegroup": 14
},
{
"id": "mp-1223796",
"created_at": "2022-09-04T14:45:19.310336Z",
"structure_string": "K8 Na4 Sb12 O36\n1.0\n9.628746 0.000000 0.000000\n0.000000 9.629470 0.000000\n0.000000 0.000000 9.630629\nK Na Sb O\n8 4 12 36\ndirect\n0.852053 0.901653 0.147796 K\n0.147947 0.901653 0.852204 K\n0.848827 0.602455 0.848581 K\n0.151173 0.602455 0.151419 K\n0.651173 0.102455 0.348581 K\n0.348827 0.102455 0.651419 K\n0.647947 0.401653 0.647796 K\n0.352053 0.401653 0.352204 K\n0.241990 0.508142 0.758354 Na\n0.758010 0.508142 0.241646 Na\n0.258010 0.008142 0.258354 Na\n0.741990 0.008142 0.741646 Na\n0.500000 0.091044 0.000000 Sb\n0.500000 0.409438 0.000000 Sb\n0.659136 0.750400 0.499193 Sb\n0.340864 0.750400 0.500807 Sb\n0.000228 0.250392 0.659510 Sb\n0.999772 0.250392 0.340490 Sb\n0.000000 0.909438 0.500000 Sb\n0.000000 0.591044 0.500000 Sb\n0.840864 0.250400 0.999193 Sb\n0.159136 0.250400 0.000807 Sb\n0.500228 0.750392 0.840490 Sb\n0.499772 0.750392 0.159510 Sb\n0.662879 0.747905 0.287611 O\n0.337121 0.747905 0.712389 O\n0.661898 0.753615 0.711010 O\n0.338102 0.753615 0.288990 O\n0.002625 0.461949 0.662497 O\n0.003057 0.038750 0.337637 O\n0.996943 0.038750 0.662363 O\n0.997375 0.461949 0.337503 O\n0.288495 0.088170 0.003193 O\n0.711675 0.413113 0.002440 O\n0.711505 0.088170 0.996807 O\n0.288325 0.413113 0.997560 O\n0.838102 0.253615 0.211010 O\n0.161898 0.253615 0.788990 O\n0.837121 0.247905 0.787611 O\n0.162879 0.247905 0.212389 O\n0.496943 0.538750 0.837637 O\n0.497375 0.961949 0.162497 O\n0.502625 0.961949 0.837503 O\n0.503057 0.538750 0.162363 O\n0.211675 0.913113 0.497560 O\n0.788495 0.588170 0.496807 O\n0.788325 0.913113 0.502440 O\n0.211505 0.588170 0.503193 O\n0.000000 0.112220 0.000000 O\n0.000000 0.389530 0.000000 O\n0.638722 0.750137 0.000133 O\n0.361278 0.750137 0.999867 O\n0.000746 0.750203 0.638666 O\n0.999254 0.750203 0.361334 O\n0.500000 0.889530 0.500000 O\n0.500000 0.612220 0.500000 O\n0.861278 0.250137 0.500133 O\n0.138722 0.250137 0.499867 O\n0.500746 0.250203 0.861334 O\n0.499254 0.250203 0.138666 O\n",
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"formula_full": "K8 Na4 Sb12 O36",
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"updated_at": "2021-11-28T01:37:06.165000Z",
"spacegroup": 34
},
{
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