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{
"id": "mp-756337",
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"structure_string": "Li4 Co2 Cu2 P4 O16\n1.0\n-0.068447 -0.001374 4.751516\n10.029364 0.019511 -0.150174\n0.011898 6.101940 -0.001546\nLi Co Cu P O\n4 2 2 4 16\ndirect\n0.000272 0.998871 0.999110 Li\n0.001079 0.998628 0.500586 Li\n0.498681 0.502052 0.999717 Li\n0.498700 0.501258 0.500313 Li\n0.528565 0.781242 0.250345 Co\n0.479575 0.218425 0.750079 Co\n0.947133 0.284378 0.249884 Cu\n0.051538 0.715576 0.750284 Cu\n0.419222 0.096503 0.249122 P\n0.580947 0.900978 0.750284 P\n0.928191 0.407162 0.750634 P\n0.070907 0.595752 0.249787 P\n0.703659 0.046790 0.749616 O\n0.304462 0.949117 0.248992 O\n0.747259 0.105181 0.250231 O\n0.253022 0.894971 0.749477 O\n0.250780 0.404534 0.748806 O\n0.747168 0.599969 0.250219 O\n0.180232 0.449720 0.249744 O\n0.814662 0.552245 0.752958 O\n0.289270 0.163799 0.042733 O\n0.289056 0.163177 0.454716 O\n0.708706 0.832842 0.544749 O\n0.707882 0.833144 0.957162 O\n0.780449 0.337541 0.550116 O\n0.786366 0.333783 0.951359 O\n0.216052 0.666393 0.048478 O\n0.216164 0.665966 0.450500 O\n",
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{
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"created_at": "2022-09-04T14:43:10.440411Z",
"structure_string": "Na2 V4 O8\n1.0\n0.000000 4.312121 4.312121\n4.312121 0.000000 4.312121\n4.312121 4.312121 0.000000\nNa V O\n2 4 8\ndirect\n0.625000 0.625000 0.625000 Na\n0.375000 0.375000 0.375000 Na\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.191788 0.769404 0.769404 O\n0.769404 0.191788 0.769404 O\n0.769404 0.769404 0.769404 O\n0.769404 0.769404 0.191788 O\n0.230596 0.230596 0.808212 O\n0.230596 0.230596 0.230596 O\n0.230596 0.808212 0.230596 O\n0.808212 0.230596 0.230596 O\n",
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"formula_full": "Na2 V4 O8",
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{
"id": "mp-756339",
"created_at": "2022-09-04T14:39:46.389185Z",
"structure_string": "Tm4 Te2 O12\n1.0\n4.945876 0.000000 0.000000\n0.000000 4.945876 0.000000\n0.000000 0.000000 9.963825\nTm Te O\n4 2 12\ndirect\n0.500000 0.500000 0.334527 Tm\n0.500000 0.500000 0.665473 Tm\n0.000000 0.000000 0.165473 Tm\n0.000000 0.000000 0.834527 Tm\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.684259 0.684259 0.147928 O\n0.684259 0.684259 0.852072 O\n0.719147 0.719147 0.500000 O\n0.780853 0.219147 0.000000 O\n0.815741 0.184259 0.352072 O\n0.815741 0.184259 0.647928 O\n0.184259 0.815741 0.352072 O\n0.184259 0.815741 0.647928 O\n0.219147 0.780853 0.000000 O\n0.280853 0.280853 0.500000 O\n0.315741 0.315741 0.147928 O\n0.315741 0.315741 0.852072 O\n",
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"formula_full": "Tm4 Te2 O12",
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{
"id": "mp-756340",
"created_at": "2022-09-04T14:45:00.147304Z",
"structure_string": "Ta2 Cr2 O8\n1.0\n-0.006517 3.093624 -0.005895\n-0.238879 0.014567 9.354386\n4.678519 0.008350 0.025781\nTa Cr O\n2 2 8\ndirect\n0.499936 0.001097 0.002586 Ta\n0.499936 0.501098 0.002587 Ta\n0.999992 0.751074 0.502522 Cr\n0.999992 0.251074 0.502523 Cr\n0.000002 0.404282 0.196131 O\n0.000002 0.904281 0.196128 O\n0.999962 0.098301 0.809830 O\n0.999962 0.598303 0.809833 O\n0.500383 0.350340 0.700197 O\n0.500383 0.850340 0.700200 O\n0.499618 0.151973 0.305145 O\n0.499618 0.651973 0.305141 O\n",
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"spacegroup": 65
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{
"id": "mp-756341",
"created_at": "2022-09-04T14:47:08.624927Z",
"structure_string": "Cd2 Ni4 O8\n1.0\n0.000048 5.833698 0.000028\n2.916788 -2.916802 4.699452\n5.833681 0.000048 -0.000034\nCd Ni O\n2 4 8\ndirect\n0.999996 0.000003 0.999994 Cd\n0.750005 0.500002 0.750003 Cd\n0.374987 0.249992 0.374997 Ni\n0.875012 0.250009 0.374979 Ni\n0.374986 0.749994 0.375025 Ni\n0.375019 0.749985 0.875015 Ni\n0.146203 0.292416 0.139509 O\n0.603792 0.207586 0.181915 O\n0.568084 0.707591 0.146202 O\n0.139508 0.707589 0.146203 O\n0.603795 0.207586 0.610491 O\n0.146203 0.292413 0.568083 O\n0.181918 0.792417 0.603791 O\n0.610495 0.792417 0.603794 O\n",
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"volume": 159.9324914272959,
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"formula_full": "Cd2 Ni4 O8",
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},
{
"id": "mp-756342",
"created_at": "2022-09-04T14:46:02.110553Z",
"structure_string": "Ag2 Br2 O8\n1.0\n-2.590699 2.590699 6.548981\n2.590699 -2.590699 6.548981\n2.590699 2.590699 -6.548981\nAg Br O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Br\n0.250000 0.750000 0.500000 Br\n0.661871 0.298645 0.101908 O\n0.553263 0.690037 0.601908 O\n0.309963 0.911871 0.863226 O\n0.701355 0.803263 0.363226 O\n0.440037 0.338129 0.636774 O\n0.048645 0.446737 0.136774 O\n0.088129 0.951355 0.398092 O\n0.196737 0.559963 0.898092 O\n",
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"formula_full": "Ag2 Br2 O8",
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{
"id": "mp-756343",
"created_at": "2022-09-04T14:44:14.697977Z",
"structure_string": "Li3 Cu4 Ni1 O8\n1.0\n2.801558 5.508220 0.000000\n-2.801558 5.508220 0.000000\n0.000000 2.678636 4.908440\nLi Cu Ni O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Ni\n0.280812 0.280812 0.255774 O\n0.230677 0.704110 0.769880 O\n0.704110 0.230677 0.769880 O\n0.799001 0.799001 0.240118 O\n0.200999 0.201000 0.759882 O\n0.295890 0.769323 0.230120 O\n0.769323 0.295890 0.230120 O\n0.719188 0.719188 0.744226 O\n",
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{
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"structure_string": "Li8 Zr2 O8\n1.0\n3.740052 -4.146159 0.000000\n3.740052 4.146159 0.000000\n0.000000 0.000000 6.462177\nLi Zr O\n8 2 8\ndirect\n0.843496 0.156504 0.000000 Li\n0.843496 0.156504 0.500000 Li\n0.881865 0.598550 0.250000 Li\n0.401450 0.118135 0.750000 Li\n0.598550 0.881865 0.250000 Li\n0.118135 0.401450 0.750000 Li\n0.156504 0.843496 0.000000 Li\n0.156504 0.843496 0.500000 Li\n0.654267 0.654267 0.750000 Zr\n0.345733 0.345733 0.250000 Zr\n0.690575 0.273204 0.250000 O\n0.726796 0.309425 0.750000 O\n0.201952 0.201952 0.511036 O\n0.201952 0.201952 0.988964 O\n0.798048 0.798048 0.011036 O\n0.798048 0.798048 0.488964 O\n0.273204 0.690575 0.250000 O\n0.309425 0.726796 0.750000 O\n",
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{
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"structure_string": "V4 Ni2 O12\n1.0\n0.071195 -2.786819 4.134509\n7.569049 -1.726176 -4.127561\n2.951996 4.547111 0.193253\nV Ni O\n4 2 12\ndirect\n0.214119 0.751197 0.704793 V\n0.984290 0.003117 0.962626 V\n0.484306 0.503123 0.462619 V\n0.714105 0.251183 0.204794 V\n0.048275 0.349187 0.750634 Ni\n0.548288 0.849195 0.250688 Ni\n0.456817 0.071311 0.209886 O\n0.956775 0.571289 0.709889 O\n0.948920 0.197395 0.078900 O\n0.448914 0.697387 0.578829 O\n0.507779 0.374927 0.915502 O\n0.007793 0.874951 0.415494 O\n0.996885 0.123880 0.660268 O\n0.496912 0.623850 0.160352 O\n0.616303 0.330884 0.467701 O\n0.116302 0.830894 0.967729 O\n0.102005 0.423505 0.375857 O\n0.602008 0.923529 0.875842 O\n",
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{
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"structure_string": "Fe2 P4 W2 O16\n1.0\n-0.132632 -0.000483 5.013811\n10.192012 -0.001786 -0.285477\n-0.001057 6.037583 -0.001113\nFe P W O\n2 4 2 16\ndirect\n0.055638 0.723830 0.749865 Fe\n0.944726 0.276157 0.250121 Fe\n0.403717 0.089413 0.249820 P\n0.596174 0.910651 0.750081 P\n0.886472 0.403931 0.750163 P\n0.113510 0.596064 0.249911 P\n0.441228 0.219443 0.750061 W\n0.558745 0.780528 0.249874 W\n0.686069 0.056453 0.750060 O\n0.314065 0.943507 0.249841 O\n0.704835 0.110976 0.249892 O\n0.295067 0.889184 0.750040 O\n0.179606 0.370871 0.750018 O\n0.820348 0.629006 0.250028 O\n0.144922 0.449897 0.250154 O\n0.855431 0.550148 0.750210 O\n0.271031 0.161618 0.046395 O\n0.271199 0.161660 0.453430 O\n0.728641 0.838310 0.546509 O\n0.728783 0.838334 0.953492 O\n0.726382 0.330736 0.946032 O\n0.726196 0.330689 0.554102 O\n0.273571 0.669196 0.053987 O\n0.273643 0.669398 0.445913 O\n",
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{
"id": "mp-756347",
"created_at": "2022-09-04T14:44:57.033231Z",
"structure_string": "Y4 Pt4 O14\n1.0\n0.000000 5.150637 5.150637\n5.150637 0.000000 5.150637\n5.150637 5.150637 0.000000\nY Pt O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.125000 Y\n0.625000 0.625000 0.625000 Pt\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n0.284123 0.715877 0.715877 O\n0.534123 0.965877 0.965877 O\n0.715877 0.715877 0.284123 O\n0.284123 0.284123 0.715877 O\n0.000000 0.000000 0.000000 O\n0.284123 0.715877 0.284123 O\n0.715877 0.284123 0.715877 O\n0.965877 0.534123 0.965877 O\n0.534123 0.534123 0.965877 O\n0.965877 0.965877 0.534123 O\n0.250000 0.250000 0.250000 O\n0.534123 0.965877 0.534123 O\n0.715877 0.284123 0.284123 O\n0.965877 0.534123 0.534123 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Pt",
"O"
],
"chemical_system": "O-Pt-Y",
"density": 8.263414399152575,
"density_atomic": 0.080502590396,
"volume": 273.283131533779,
"volume_molar": 7.480679479227326,
"formula_full": "Y4 Pt4 O14",
"formula_reduced": "Y2Pt2O7",
"formula_anonymous": "A2B2C7",
"energy": -173.11286889,
"energy_per_atom": -7.868766767727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.49486889,
"band_gap": 1.2205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.732000Z",
"spacegroup": 227
},
{
"id": "mp-756348",
"created_at": "2022-09-04T14:41:18.567064Z",
"structure_string": "Li8 Fe4 S8\n1.0\n6.382801 0.000000 0.000000\n0.000000 6.712687 0.000000\n0.000000 0.400421 8.109304\nLi Fe S\n8 4 8\ndirect\n0.356011 0.884871 0.728545 Li\n0.143989 0.884871 0.228545 Li\n0.010161 0.530811 0.819190 Li\n0.489839 0.530811 0.319190 Li\n0.510161 0.469189 0.680810 Li\n0.989839 0.469189 0.180810 Li\n0.856011 0.115129 0.771455 Li\n0.643989 0.115129 0.271455 Li\n0.618232 0.650645 0.992498 Fe\n0.881768 0.650645 0.492498 Fe\n0.118232 0.349355 0.507502 Fe\n0.381768 0.349355 0.007502 Fe\n0.733324 0.776149 0.734255 S\n0.766676 0.776149 0.234255 S\n0.260682 0.687750 0.998350 S\n0.239318 0.687750 0.498350 S\n0.760682 0.312250 0.501650 S\n0.739318 0.312250 0.001650 S\n0.233324 0.223851 0.765745 S\n0.266676 0.223851 0.265745 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 2.5589328702302416,
"density_atomic": 0.05756237606267428,
"volume": 347.44917371416136,
"volume_molar": 10.46193915526186,
"formula_full": "Li8 Fe4 S8",
"formula_reduced": "Li2FeS2",
"formula_anonymous": "AB2C2",
"energy": -103.53981766,
"energy_per_atom": -5.176990883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.51581766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.768000Z",
"spacegroup": 14
}
]
}