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{
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{
"id": "mp-9895",
"created_at": "2022-09-04T14:45:10.507267Z",
"structure_string": "Tc8 P12\n1.0\n6.321270 0.000000 0.000000\n-1.579775 6.168796 0.000000\n-1.567116 -1.202099 7.468430\nTc P\n8 12\ndirect\n0.903338 0.414631 0.146113 Tc\n0.096662 0.585369 0.853887 Tc\n0.377268 0.416016 0.140027 Tc\n0.622732 0.583984 0.859973 Tc\n0.536644 0.861332 0.361478 Tc\n0.463356 0.138668 0.638522 Tc\n0.078311 0.868697 0.368596 Tc\n0.921689 0.131303 0.631404 Tc\n0.735515 0.576556 0.361153 P\n0.264485 0.423444 0.638847 P\n0.234916 0.561829 0.382121 P\n0.765084 0.438171 0.617879 P\n0.861244 0.133876 0.318063 P\n0.138756 0.866124 0.681937 P\n0.370521 0.150932 0.322341 P\n0.629479 0.849068 0.677659 P\n0.537693 0.184167 0.963725 P\n0.462307 0.815833 0.036275 P\n0.033330 0.177951 0.956979 P\n0.966670 0.822049 0.043021 P\n",
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"spacegroup": 2
},
{
"id": "mp-558855",
"created_at": "2022-09-04T14:45:38.027539Z",
"structure_string": "Cr8 O21\n1.0\n5.522564 0.000000 0.000000\n-1.375957 -6.543070 0.000000\n0.076694 3.239988 -11.822177\nCr O\n8 21\ndirect\n0.293124 0.665490 0.895037 Cr\n0.706876 0.334510 0.104963 Cr\n0.652298 0.127115 0.746025 Cr\n0.347702 0.872885 0.253975 Cr\n0.151797 0.143868 0.931645 Cr\n0.848203 0.856132 0.068355 Cr\n0.270477 0.264229 0.473411 Cr\n0.729523 0.735771 0.526589 Cr\n0.617647 0.956967 0.605861 O\n0.382353 0.043033 0.394139 O\n0.818286 0.783412 0.409668 O\n0.181714 0.216588 0.590332 O\n0.730171 0.368887 0.744208 O\n0.269829 0.631113 0.255792 O\n0.911841 0.160384 0.057418 O\n0.088159 0.839616 0.942582 O\n0.303821 0.615447 0.761202 O\n0.696179 0.384553 0.238798 O\n0.424597 0.212580 0.047719 O\n0.575403 0.787420 0.952281 O\n0.385282 0.088558 0.809803 O\n0.614718 0.911442 0.190197 O\n0.962185 0.711620 0.593864 O\n0.037815 0.288380 0.406136 O\n0.197506 0.445630 0.937156 O\n0.802494 0.554370 0.062844 O\n0.130849 0.931518 0.182080 O\n0.869151 0.068482 0.817920 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 29,
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"elements": [
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],
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"density": 2.922953191889481,
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"volume": 427.1887247242977,
"volume_molar": 8.871002177153837,
"formula_full": "Cr8 O21",
"formula_reduced": "Cr8O21",
"formula_anonymous": "A8B21",
"energy": -230.02370499,
"energy_per_atom": -7.931851896206896,
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"updated_at": "2021-11-28T01:37:06.930000Z",
"spacegroup": 2
},
{
"id": "mp-758286",
"created_at": "2022-09-04T14:47:21.340838Z",
"structure_string": "Li1 V3 P5 O19\n1.0\n7.129365 4.634667 0.000000\n-7.129365 4.634667 0.000000\n0.000000 1.705751 6.119657\nLi V P O\n1 3 5 19\ndirect\n0.095801 0.095801 0.471373 Li\n0.765253 0.765253 0.155670 V\n0.488402 0.244172 0.820775 V\n0.244172 0.488402 0.820775 V\n0.672581 0.672581 0.695705 P\n0.607739 0.315225 0.272133 P\n0.315225 0.607739 0.272133 P\n0.813370 0.183847 0.999721 P\n0.183847 0.813370 0.999721 P\n0.780176 0.780176 0.845078 O\n0.778231 0.778231 0.461263 O\n0.998019 0.322395 0.884786 O\n0.322395 0.998019 0.884786 O\n0.667929 0.486537 0.738000 O\n0.486537 0.667929 0.738000 O\n0.516469 0.708371 0.221702 O\n0.708371 0.516469 0.221702 O\n0.682624 0.163780 0.856309 O\n0.163780 0.682624 0.856309 O\n0.246857 0.755851 0.214602 O\n0.755851 0.246857 0.214602 O\n0.519341 0.232174 0.510868 O\n0.232174 0.519341 0.510868 O\n0.320122 0.320122 0.810252 O\n0.013890 0.823906 0.098700 O\n0.823906 0.013890 0.098700 O\n0.468520 0.247541 0.136965 O\n0.247541 0.468520 0.136965 O\n",
"nsites": 28,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5400872521579734,
"density_atomic": 0.06923593622696073,
"volume": 404.41426123297947,
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"formula_full": "Li1 V3 P5 O19",
"formula_reduced": "LiV3P5O19",
"formula_anonymous": "AB3C5D19",
"energy": -222.09196219,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.580000Z",
"spacegroup": 8
},
{
"id": "mp-1186752",
"created_at": "2022-09-04T14:42:46.141580Z",
"structure_string": "Pr2 Ir6\n1.0\n3.022639 -5.235365 0.000000\n3.022639 5.235365 0.000000\n0.000000 0.000000 4.670051\nPr Ir\n2 6\ndirect\n0.333333 0.666667 0.750000 Pr\n0.666667 0.333333 0.250000 Pr\n0.149072 0.298144 0.250000 Ir\n0.701856 0.850928 0.250000 Ir\n0.149072 0.850928 0.250000 Ir\n0.850928 0.701856 0.750000 Ir\n0.298144 0.149072 0.750000 Ir\n0.850928 0.149072 0.750000 Ir\n",
"nsites": 8,
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"elements": [
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"Ir"
],
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"density": 16.12321448356526,
"density_atomic": 0.05412589878597663,
"volume": 147.80355023079457,
"volume_molar": 11.12617230396969,
"formula_full": "Pr2 Ir6",
"formula_reduced": "PrIr3",
"formula_anonymous": "AB3",
"energy": -63.45490968,
"energy_per_atom": -7.93186371,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -63.45490968,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:57.580000Z",
"spacegroup": 194
},
{
"id": "mp-1205569",
"created_at": "2022-09-04T14:41:04.631390Z",
"structure_string": "Ba2 U1 In1 O6\n1.0\n0.000000 4.334422 4.334422\n4.334422 0.000000 4.334422\n4.334422 4.334422 0.000000\nBa U In O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 In\n0.752510 0.247490 0.247490 O\n0.247490 0.752510 0.752510 O\n0.247490 0.752510 0.247490 O\n0.752510 0.247490 0.752510 O\n0.247490 0.247490 0.752510 O\n0.752510 0.752510 0.247490 O\n",
"nsites": 10,
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"elements": [
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"In",
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],
"chemical_system": "Ba-In-O-U",
"density": 7.376705516809279,
"density_atomic": 0.061401139117774825,
"volume": 162.86342800283865,
"volume_molar": 9.8078648808922,
"formula_full": "Ba2 U1 In1 O6",
"formula_reduced": "Ba2UInO6",
"formula_anonymous": "ABC2D6",
"energy": -79.31882179,
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"updated_at": "2021-11-28T01:35:11.265000Z",
"spacegroup": 225
},
{
"id": "mp-1279341",
"created_at": "2022-09-04T14:40:43.727942Z",
"structure_string": "Sr4 Mn2 Mo2 O12\n1.0\n-5.626014 0.004912 0.002193\n-0.005228 5.624655 -0.001974\n0.003256 0.004573 -8.265340\nSr Mn Mo O\n4 2 2 12\ndirect\n0.500227 0.000516 0.254654 Sr\n0.000156 0.500250 0.745238 Sr\n0.999752 0.499774 0.254756 Sr\n0.499618 0.999629 0.745323 Sr\n0.500132 0.500084 0.499988 Mn\n0.999955 0.999904 0.000153 Mn\n0.499887 0.499946 0.999999 Mo\n0.999986 0.000031 0.499977 Mo\n0.997238 0.003314 0.266450 O\n0.497783 0.502829 0.764064 O\n0.502333 0.496924 0.235754 O\n0.003191 0.996796 0.733602 O\n0.205724 0.318334 0.999882 O\n0.709070 0.782609 0.499965 O\n0.793892 0.681602 0.000175 O\n0.291112 0.217469 0.500068 O\n0.681836 0.205406 0.998531 O\n0.217001 0.707908 0.498577 O\n0.318090 0.794580 0.001432 O\n0.783018 0.292096 0.501413 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O-Sr",
"density": 5.359846965730524,
"density_atomic": 0.07646682854182499,
"volume": 261.55132076728694,
"volume_molar": 7.875494348122566,
"formula_full": "Sr4 Mn2 Mo2 O12",
"formula_reduced": "Sr2MnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -158.63998343,
"energy_per_atom": -7.9319991715,
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"updated_at": "2021-11-28T01:35:07.810000Z",
"spacegroup": 83
},
{
"id": "mp-1178427",
"created_at": "2022-09-04T14:39:13.593756Z",
"structure_string": "Cr2 Fe3 Sn1 P6 O24\n1.0\n7.403747 -4.335704 0.000000\n7.403747 4.335704 0.000000\n4.864719 0.000000 7.067412\nCr Fe Sn P O\n2 3 1 6 24\ndirect\n0.003226 0.003226 0.003226 Cr\n0.499194 0.499194 0.499194 Cr\n0.146648 0.146648 0.146648 Fe\n0.353453 0.353453 0.353453 Fe\n0.645459 0.645459 0.645459 Fe\n0.854952 0.854952 0.854952 Sn\n0.953060 0.542044 0.254218 P\n0.254218 0.953060 0.542044 P\n0.542044 0.254218 0.953060 P\n0.449780 0.747343 0.049243 P\n0.747343 0.049243 0.449780 P\n0.049243 0.449780 0.747343 P\n0.503923 0.319512 0.107769 O\n0.107769 0.503923 0.319512 O\n0.254193 0.909390 0.062863 O\n0.319512 0.107769 0.503923 O\n0.603425 0.815362 0.015894 O\n0.435277 0.589320 0.246633 O\n0.909390 0.062863 0.254193 O\n0.589320 0.246633 0.435277 O\n0.994546 0.391241 0.181296 O\n0.246633 0.435277 0.589320 O\n0.939725 0.744218 0.092612 O\n0.181296 0.994546 0.391241 O\n0.815362 0.015894 0.603425 O\n0.062863 0.254193 0.909390 O\n0.753969 0.559845 0.410176 O\n0.015894 0.603425 0.815362 O\n0.410176 0.753969 0.559845 O\n0.092612 0.939725 0.744218 O\n0.559845 0.410176 0.753969 O\n0.391241 0.181296 0.994546 O\n0.683172 0.890046 0.496973 O\n0.744218 0.092612 0.939725 O\n0.890046 0.496973 0.683172 O\n0.496973 0.683172 0.890046 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.5135675148524874,
"density_atomic": 0.07934159023648449,
"volume": 453.7342885704569,
"volume_molar": 7.5901437594715295,
"formula_full": "Cr2 Fe3 Sn1 P6 O24",
"formula_reduced": "Cr2Fe3Sn(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -285.5525428,
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"updated_at": "2021-11-28T01:34:39.939000Z",
"spacegroup": 146
},
{
"id": "mp-6903",
"created_at": "2022-09-04T14:46:25.551571Z",
"structure_string": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2\n1.0\n10.401470 0.000000 0.000000\n0.000000 7.378124 0.000000\n0.000000 3.554812 10.372215\nNa Ca Zr Nb Si O F\n4 8 2 2 8 34 2\ndirect\n0.068099 0.687727 0.878177 Na\n0.568099 0.312273 0.121823 Na\n0.917066 0.552561 0.632412 Na\n0.417066 0.447439 0.367588 Na\n0.683320 0.699656 0.845169 Ca\n0.911347 0.056342 0.632589 Ca\n0.182139 0.799227 0.145037 Ca\n0.682139 0.200773 0.854963 Ca\n0.411347 0.943658 0.367411 Ca\n0.183320 0.300344 0.154831 Ca\n0.297098 0.552236 0.652561 Ca\n0.797098 0.447764 0.347439 Ca\n0.791332 0.946666 0.342186 Zr\n0.291332 0.053334 0.657814 Zr\n0.053144 0.195681 0.866151 Nb\n0.553144 0.804319 0.133849 Nb\n0.374196 0.197382 0.920401 Si\n0.874196 0.802618 0.079599 Si\n0.364733 0.634714 0.927315 Si\n0.864733 0.365286 0.072685 Si\n0.612281 0.563872 0.561432 Si\n0.112281 0.436128 0.438568 Si\n0.613522 0.124857 0.566914 Si\n0.113522 0.875143 0.433086 Si\n0.623529 0.361940 0.522803 O\n0.123529 0.638060 0.477197 O\n0.899552 0.578327 0.085086 O\n0.399552 0.421673 0.914914 O\n0.393095 0.774603 0.214108 O\n0.893095 0.225397 0.785892 O\n0.620186 0.563792 0.221795 O\n0.120186 0.436208 0.778205 O\n0.617014 0.955657 0.243972 O\n0.117014 0.044343 0.756028 O\n0.171021 0.976408 0.289901 O\n0.671021 0.023592 0.710099 O\n0.874562 0.791053 0.232434 O\n0.639692 0.517691 0.713539 O\n0.718280 0.090452 0.463783 O\n0.139692 0.482309 0.286461 O\n0.734570 0.682130 0.474102 O\n0.234570 0.317870 0.525898 O\n0.965786 0.927918 0.458658 O\n0.465786 0.072082 0.541342 O\n0.970194 0.349704 0.487826 O\n0.470194 0.650296 0.512174 O\n0.835428 0.228903 0.221832 O\n0.335428 0.771097 0.778168 O\n0.236396 0.121027 0.991042 O\n0.736396 0.878973 0.008958 O\n0.240744 0.613104 0.019486 O\n0.740744 0.386896 0.980514 O\n0.500857 0.083146 0.993738 O\n0.000857 0.916854 0.006262 O\n0.498026 0.702339 0.979992 O\n0.998026 0.297661 0.020008 O\n0.374562 0.208947 0.767566 O\n0.218280 0.909548 0.536217 O\n0.888502 0.746787 0.758786 F\n0.388502 0.253213 0.241214 F\n",
"nsites": 60,
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"elements": [
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],
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"density": 3.311706276633133,
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"volume": 795.9983750244483,
"volume_molar": 7.989357098547494,
"formula_full": "Na4 Ca8 Zr2 Nb2 Si8 O34 F2",
"formula_reduced": "Na2Ca4ZrNbSi4O17F",
"formula_anonymous": "ABCD2E4F4G17",
"energy": -475.92313483,
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"updated_at": "2021-11-28T01:37:33.450000Z",
"spacegroup": 4
},
{
"id": "mp-1215894",
"created_at": "2022-09-04T14:41:49.578096Z",
"structure_string": "Zn4 Mo2 W4 O16\n1.0\n6.303445 0.000000 0.000000\n3.129491 5.511802 0.000000\n0.045355 0.046598 9.487884\nZn Mo W O\n4 2 4 16\ndirect\n0.332053 0.337317 0.036671 Zn\n0.659033 0.672159 0.539694 Zn\n0.331661 0.334276 0.415820 Zn\n0.673956 0.663275 0.915328 Zn\n0.165818 0.671012 0.741715 Mo\n0.167219 0.165801 0.745219 Mo\n0.676304 0.162544 0.743056 W\n0.835700 0.328878 0.243123 W\n0.835199 0.836811 0.243300 W\n0.328089 0.836709 0.243070 W\n0.988861 0.998996 0.854108 O\n0.999232 0.000932 0.354968 O\n0.504606 0.029654 0.865609 O\n0.487806 0.477278 0.867393 O\n0.032103 0.490831 0.868436 O\n0.515400 0.967729 0.367196 O\n0.515385 0.516320 0.364520 O\n0.962961 0.518296 0.369404 O\n0.348605 0.329653 0.627870 O\n0.666436 0.667475 0.126329 O\n0.164901 0.670260 0.143237 O\n0.166296 0.166154 0.142505 O\n0.670969 0.164742 0.142353 O\n0.809597 0.331786 0.641284 O\n0.831934 0.837728 0.643885 O\n0.329876 0.823385 0.640905 O\n",
"nsites": 26,
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