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{
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"results": [
{
"id": "mp-1178389",
"created_at": "2022-09-04T14:44:09.571329Z",
"structure_string": "Fe2 Co3 Sb3 O16\n1.0\n3.005193 5.120899 0.000000\n-3.005193 5.120899 0.000000\n0.000000 0.161458 9.021238\nFe Co Sb O\n2 3 3 16\ndirect\n0.673749 0.673749 0.497151 Fe\n0.341675 0.341675 0.980449 Fe\n0.832272 0.832272 0.203367 Co\n0.664838 0.165249 0.711788 Co\n0.165249 0.664838 0.711788 Co\n0.829128 0.334466 0.211181 Sb\n0.334466 0.829128 0.211181 Sb\n0.164666 0.164666 0.712883 Sb\n0.827067 0.325469 0.604903 O\n0.513452 0.513452 0.344041 O\n0.674010 0.674010 0.092322 O\n0.988827 0.988827 0.317700 O\n0.990264 0.990264 0.819664 O\n0.325469 0.827067 0.604903 O\n0.957961 0.516193 0.339925 O\n0.516193 0.957961 0.339925 O\n0.168640 0.168640 0.095799 O\n0.839900 0.839900 0.614692 O\n0.486919 0.049442 0.840173 O\n0.049442 0.486919 0.840173 O\n0.340007 0.340007 0.602337 O\n0.665570 0.173033 0.095738 O\n0.477299 0.477299 0.826022 O\n0.173033 0.665570 0.095738 O\n",
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"Co",
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],
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"volume": 277.66089238788163,
"volume_molar": 6.967137406279316,
"formula_full": "Fe2 Co3 Sb3 O16",
"formula_reduced": "Fe2Co3Sb3O16",
"formula_anonymous": "A2B3C3D16",
"energy": -165.28114390000002,
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"spacegroup": 8
},
{
"id": "mp-36843",
"created_at": "2022-09-04T14:44:09.579469Z",
"structure_string": "Mn4 Ni2 O8\n1.0\n2.995040 1.729194 4.890906\n3.034285 -1.722392 -4.917365\n-3.008772 5.211343 0.000009\nMn Ni O\n4 2 8\ndirect\n0.990043 0.980080 0.990040 Mn\n0.759948 0.519902 0.259951 Mn\n0.374995 0.249990 0.624997 Mn\n0.875006 0.250011 0.625003 Mn\n0.375003 0.750005 0.625002 Ni\n0.375002 0.750005 0.125003 Ni\n0.168477 0.798885 0.399443 O\n0.630403 0.798885 0.399443 O\n0.119599 0.701116 0.850558 O\n0.581521 0.701116 0.850558 O\n0.622466 0.244935 0.839787 O\n0.622466 0.244935 0.405148 O\n0.127535 0.255068 0.844854 O\n0.127535 0.255067 0.410213 O\n",
"nsites": 14,
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"elements": [
"Mn",
"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 5.004778268478573,
"density_atomic": 0.09071634103968801,
"volume": 154.3272120496467,
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"formula_full": "Mn4 Ni2 O8",
"formula_reduced": "Mn2NiO4",
"formula_anonymous": "AB2C4",
"energy": -112.63511741,
"energy_per_atom": -8.045365529285714,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.009000Z",
"spacegroup": 74
},
{
"id": "mp-1192530",
"created_at": "2022-09-04T14:44:09.589697Z",
"structure_string": "Cs4 P4 Pb4 O16\n1.0\n5.801608 0.000000 0.000000\n0.000000 9.162675 0.000000\n0.000000 0.000000 10.083875\nCs P Pb O\n4 4 4 16\ndirect\n0.750000 0.647970 0.022968 Cs\n0.750000 0.852030 0.522968 Cs\n0.250000 0.352030 0.977032 Cs\n0.250000 0.147970 0.477032 Cs\n0.750000 0.090645 0.835036 P\n0.750000 0.409355 0.335036 P\n0.250000 0.909355 0.164964 P\n0.250000 0.590645 0.664964 P\n0.750000 0.087592 0.157216 Pb\n0.750000 0.412408 0.657216 Pb\n0.250000 0.912408 0.842784 Pb\n0.250000 0.587592 0.342784 Pb\n0.750000 0.965404 0.942113 O\n0.750000 0.534596 0.442113 O\n0.250000 0.034596 0.057887 O\n0.250000 0.465404 0.557887 O\n0.750000 0.242128 0.903361 O\n0.750000 0.257872 0.403361 O\n0.250000 0.757872 0.096639 O\n0.250000 0.742128 0.596639 O\n0.970460 0.071930 0.746520 O\n0.529540 0.428070 0.246520 O\n0.470460 0.928070 0.253480 O\n0.029540 0.571930 0.753480 O\n0.029540 0.928070 0.253480 O\n0.470460 0.571930 0.753480 O\n0.529540 0.071930 0.746520 O\n0.970460 0.428070 0.246520 O\n",
"nsites": 28,
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"elements": [
"Cs",
"P",
"Pb",
"O"
],
"chemical_system": "Cs-O-P-Pb",
"density": 5.391094083977766,
"density_atomic": 0.0522347973476686,
"volume": 536.041133913765,
"volume_molar": 11.528982719923937,
"formula_full": "Cs4 P4 Pb4 O16",
"formula_reduced": "CsPPbO4",
"formula_anonymous": "ABCD4",
"energy": -187.2837578,
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"updated_at": "2021-11-28T01:36:34.449000Z",
"spacegroup": 62
},
{
"id": "mp-771022",
"created_at": "2022-09-04T14:44:09.595506Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n0.119184 -6.513914 5.161495\n8.708286 -0.108191 -5.046549\n-0.006131 6.560355 5.222405\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.287071 0.084046 0.557597 Na\n0.787305 0.084029 0.057424 Na\n0.255349 0.255473 0.253507 Na\n0.755113 0.255464 0.753502 Na\n0.206348 0.914130 0.949012 Na\n0.706193 0.914100 0.449153 Na\n0.021579 0.285822 0.488120 Li\n0.521381 0.285352 0.988628 Li\n0.487255 0.721622 0.012744 Li\n0.986985 0.721493 0.512810 Li\n0.255808 0.723910 0.235572 Li\n0.755810 0.724021 0.735849 Li\n0.694923 0.349907 0.440235 Fe\n0.809660 0.654453 0.058452 Fe\n0.195074 0.350043 0.940181 Fe\n0.309625 0.654613 0.558165 Fe\n0.435703 0.424071 0.688256 P\n0.935795 0.424034 0.188361 P\n0.063813 0.581956 0.807331 P\n0.563731 0.581890 0.307328 P\n0.010515 0.043418 0.761795 C\n0.510770 0.043578 0.261547 C\n0.486637 0.951996 0.746174 C\n0.986612 0.952015 0.246083 C\n0.059778 0.099500 0.337195 O\n0.559891 0.099446 0.837367 O\n0.153413 0.112204 0.907006 O\n0.653380 0.112193 0.406996 O\n0.949218 0.126315 0.695433 O\n0.449881 0.126613 0.195020 O\n0.525143 0.329474 0.581820 O\n0.025501 0.329689 0.082082 O\n0.356496 0.329877 0.788621 O\n0.856704 0.329946 0.288943 O\n0.280787 0.433318 0.552642 O\n0.780765 0.433123 0.052755 O\n0.938530 0.417421 0.668354 O\n0.438385 0.417383 0.168233 O\n0.571516 0.587579 0.821881 O\n0.071285 0.587641 0.321804 O\n0.210799 0.576874 0.957184 O\n0.710635 0.576837 0.457336 O\n0.152643 0.678859 0.714785 O\n0.652855 0.678833 0.215011 O\n0.956586 0.669195 0.893310 O\n0.456576 0.669335 0.393114 O\n0.552745 0.863841 0.797141 O\n0.052910 0.864031 0.297247 O\n0.344676 0.889754 0.601152 O\n0.844626 0.889646 0.101063 O\n0.432643 0.894885 0.184108 O\n0.932571 0.894750 0.684566 O\n",
"nsites": 52,
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"elements": [
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"Li",
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"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.855709494709602,
"density_atomic": 0.08742611500936122,
"volume": 594.7879531697372,
"volume_molar": 6.888263031423933,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -370.05984878,
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"updated_at": "2021-11-28T01:36:30.473000Z",
"spacegroup": 1
},
{
"id": "mp-1226461",
"created_at": "2022-09-04T14:44:09.610533Z",
"structure_string": "Lu16 I4 O52\n1.0\n8.314266 0.000000 0.000000\n0.000000 12.925353 0.000000\n0.000000 0.000000 13.370276\nLu I O\n16 4 52\ndirect\n0.313239 0.223455 0.750000 Lu\n0.686761 0.776545 0.250000 Lu\n0.313239 0.276545 0.250000 Lu\n0.686761 0.723455 0.750000 Lu\n0.454032 0.250000 0.500000 Lu\n0.545968 0.750000 0.000000 Lu\n0.545968 0.750000 0.500000 Lu\n0.454032 0.250000 0.000000 Lu\n0.616893 0.522197 0.601802 Lu\n0.383107 0.477803 0.101802 Lu\n0.616893 0.977803 0.398198 Lu\n0.383107 0.022197 0.898198 Lu\n0.383107 0.477803 0.398198 Lu\n0.616893 0.522197 0.898198 Lu\n0.383107 0.022197 0.601802 Lu\n0.616893 0.977803 0.101802 Lu\n0.966461 0.442236 0.750000 I\n0.033539 0.557764 0.250000 I\n0.966461 0.057764 0.250000 I\n0.033539 0.942236 0.750000 I\n0.538253 0.289500 0.666724 O\n0.461747 0.710500 0.166724 O\n0.538253 0.210500 0.333276 O\n0.461747 0.789500 0.833276 O\n0.461747 0.710500 0.333276 O\n0.538253 0.289500 0.833276 O\n0.461747 0.789500 0.666724 O\n0.538253 0.210500 0.166724 O\n0.441669 0.596321 0.512119 O\n0.558331 0.403679 0.012119 O\n0.441669 0.903679 0.487881 O\n0.558331 0.096321 0.987881 O\n0.558331 0.403679 0.487881 O\n0.441669 0.596321 0.987881 O\n0.558331 0.096321 0.512119 O\n0.441669 0.903679 0.012119 O\n0.761085 0.400490 0.750000 O\n0.238915 0.599510 0.250000 O\n0.761085 0.099510 0.250000 O\n0.238915 0.900490 0.750000 O\n0.091478 0.327641 0.750000 O\n0.908522 0.672359 0.250000 O\n0.091478 0.172359 0.250000 O\n0.908522 0.827641 0.750000 O\n0.575167 0.576314 0.750000 O\n0.424833 0.423686 0.250000 O\n0.575167 0.923686 0.250000 O\n0.424833 0.076314 0.750000 O\n0.452083 0.376242 0.673741 O\n0.547917 0.623758 0.173741 O\n0.452083 0.123758 0.326259 O\n0.547917 0.876242 0.826259 O\n0.547917 0.623758 0.326259 O\n0.452083 0.376242 0.826259 O\n0.547917 0.876242 0.673741 O\n0.452083 0.123758 0.173741 O\n0.717870 0.677098 0.596431 O\n0.282130 0.322902 0.096431 O\n0.717870 0.822902 0.403569 O\n0.282130 0.177098 0.903569 O\n0.282130 0.322902 0.403569 O\n0.717870 0.677098 0.903569 O\n0.282130 0.177098 0.596431 O\n0.717870 0.822902 0.096431 O\n0.981029 0.516027 0.636600 O\n0.018971 0.483973 0.136600 O\n0.981029 0.983973 0.363400 O\n0.018971 0.016027 0.863400 O\n0.018971 0.483973 0.363400 O\n0.981029 0.516027 0.863400 O\n0.018971 0.016027 0.636600 O\n0.981029 0.983973 0.136600 O\n",
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],
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"volume": 1436.8343436126004,
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"formula_full": "Lu16 I4 O52",
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{
"id": "mp-867798",
"created_at": "2022-09-04T14:44:42.355534Z",
"structure_string": "La2 Ag1 Ru1\n1.0\n0.000000 3.684805 3.684805\n3.684805 0.000000 3.684805\n3.684805 3.684805 0.000000\nLa Ag Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "La2 Ag1 Ru1",
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},
{
"id": "mp-771317",
"created_at": "2022-09-04T14:44:09.563265Z",
"structure_string": "Ti10 Sb10 O34\n1.0\n5.486104 0.000000 0.000000\n0.000000 4.232151 0.000000\n0.000000 3.216814 31.774939\nTi Sb O\n10 10 34\ndirect\n0.251398 0.910037 0.618971 Ti\n0.766040 0.820517 0.707611 Ti\n0.252531 0.738516 0.795736 Ti\n0.774297 0.546903 0.884139 Ti\n0.299878 0.467393 0.968058 Ti\n0.748602 0.910037 0.118971 Ti\n0.233960 0.820517 0.207611 Ti\n0.747469 0.738516 0.295736 Ti\n0.225703 0.546903 0.384139 Ti\n0.700122 0.467393 0.468058 Ti\n0.213793 0.866267 0.517256 Sb\n0.786207 0.866267 0.017256 Sb\n0.276718 0.415017 0.691621 Sb\n0.702953 0.315582 0.787693 Sb\n0.720345 0.521196 0.569163 Sb\n0.210097 0.985927 0.893227 Sb\n0.723282 0.415017 0.191621 Sb\n0.297047 0.315582 0.287693 Sb\n0.279655 0.521196 0.069163 Sb\n0.789903 0.985927 0.393227 Sb\n0.282415 0.052168 0.962858 O\n0.088039 0.670808 0.846792 O\n0.589877 0.610615 0.832025 O\n0.040814 0.609370 0.926745 O\n0.521731 0.590111 0.921335 O\n0.717585 0.052168 0.462858 O\n0.008548 0.869436 0.573986 O\n0.472000 0.898733 0.569809 O\n0.030338 0.768278 0.669202 O\n0.504517 0.768836 0.666146 O\n0.508084 0.658175 0.750724 O\n0.987152 0.687773 0.758819 O\n0.911961 0.670808 0.346792 O\n0.410123 0.610615 0.332025 O\n0.959186 0.609370 0.426745 O\n0.478269 0.590111 0.421335 O\n0.935840 0.510453 0.515564 O\n0.467699 0.493383 0.515440 O\n0.260226 0.336014 0.627555 O\n0.753225 0.237709 0.711054 O\n0.318390 0.161192 0.794886 O\n0.836778 0.119593 0.884635 O\n0.528000 0.898733 0.069809 O\n0.991452 0.869436 0.073986 O\n0.495483 0.768836 0.166146 O\n0.969662 0.768278 0.169202 O\n0.012848 0.687773 0.258819 O\n0.491916 0.658175 0.250724 O\n0.532301 0.493383 0.015440 O\n0.064160 0.510453 0.015564 O\n0.739774 0.336014 0.127555 O\n0.246775 0.237709 0.211054 O\n0.681610 0.161192 0.294886 O\n0.163222 0.119593 0.384635 O\n",
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"volume": 737.7511860320923,
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"formula_full": "Ti10 Sb10 O34",
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},
{
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