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{
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{
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"structure_string": "Li28 V4 O16 F8\n1.0\n5.531279 0.086607 -0.086040\n2.705916 2.576379 9.179154\n-0.125408 -10.431632 -0.075177\nLi V O F\n28 4 16 8\ndirect\n0.042230 0.265073 0.937327 Li\n0.542179 0.265465 0.437532 Li\n0.292299 0.765130 0.187164 Li\n0.792001 0.765135 0.687342 Li\n0.245559 0.125433 0.729160 Li\n0.745699 0.125292 0.229368 Li\n0.495679 0.625308 0.978864 Li\n0.995551 0.625666 0.479195 Li\n0.144276 0.461781 0.905177 Li\n0.644187 0.462422 0.405463 Li\n0.394146 0.962159 0.155343 Li\n0.894080 0.962187 0.655285 Li\n0.363003 0.311652 0.652183 Li\n0.863180 0.311245 0.151833 Li\n0.612639 0.811488 0.901640 Li\n0.113305 0.811458 0.401598 Li\n0.620845 0.062642 0.845128 Li\n0.120875 0.062756 0.345262 Li\n0.870886 0.562400 0.095029 Li\n0.370340 0.562998 0.595252 Li\n0.446881 0.249947 0.071685 Li\n0.947276 0.250744 0.571854 Li\n0.696719 0.750298 0.321585 Li\n0.196538 0.750162 0.821532 Li\n0.702861 0.268530 0.809785 Li\n0.202601 0.268510 0.309857 Li\n0.952579 0.768329 0.059588 Li\n0.452190 0.768717 0.559919 Li\n0.508661 0.013150 0.493420 V\n0.758425 0.513222 0.743570 V\n0.008853 0.013008 0.993592 V\n0.258773 0.512813 0.243412 V\n0.012812 0.321115 0.764407 O\n0.512988 0.321264 0.264497 O\n0.262902 0.821224 0.014322 O\n0.762653 0.821408 0.514293 O\n0.146030 0.398677 0.073618 O\n0.645932 0.399348 0.573930 O\n0.396015 0.898995 0.323401 O\n0.895926 0.898952 0.823547 O\n0.583513 0.122251 0.679009 O\n0.083615 0.122162 0.179075 O\n0.833661 0.621649 0.928396 O\n0.333614 0.622232 0.428909 O\n0.766798 0.196403 0.973297 O\n0.266880 0.196652 0.473289 O\n0.016773 0.696293 0.223049 O\n0.516473 0.696570 0.723206 O\n0.288312 0.078048 0.900478 F\n0.788289 0.078334 0.400613 F\n0.538297 0.577923 0.150215 F\n0.038159 0.578257 0.650379 F\n0.461941 0.460825 0.838253 F\n0.962382 0.461111 0.338335 F\n0.712268 0.961097 0.088192 F\n0.212008 0.961296 0.587986 F\n",
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"volume": 530.8870971959756,
"volume_molar": 5.709065762467796,
"formula_full": "Li28 V4 O16 F8",
"formula_reduced": "Li7V(O2F)2",
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"spacegroup": 1
},
{
"id": "mp-1094345",
"created_at": "2022-09-04T14:39:11.641268Z",
"structure_string": "Mg3 Ti3\n1.0\n1.497680 -7.970059 0.000000\n1.497680 7.970059 0.000000\n0.000000 0.000000 4.884232\nMg Ti\n3 3\ndirect\n0.336423 0.663577 0.000000 Mg\n0.109805 0.890195 0.500000 Mg\n0.776155 0.223845 0.500000 Mg\n0.005018 0.994982 0.000000 Ti\n0.652782 0.347218 0.000000 Ti\n0.453150 0.546850 0.500000 Ti\n",
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"volume": 116.60222748521103,
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"formula_full": "Mg3 Ti3",
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"updated_at": "2021-11-28T01:34:31.917000Z",
"spacegroup": 38
},
{
"id": "mp-1221658",
"created_at": "2022-09-04T14:48:30.641946Z",
"structure_string": "Mn6 Zn2 C1 N1\n1.0\n3.880029 0.000000 0.000000\n0.000000 3.880029 0.000000\n0.000000 0.000000 7.603550\nMn Zn C N\n6 2 1 1\ndirect\n0.000000 0.000000 0.248783 Mn\n0.000000 0.000000 0.751217 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.251502 Zn\n0.500000 0.500000 0.748498 Zn\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
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"elements": [
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"C",
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],
"chemical_system": "C-Mn-N-Zn",
"density": 7.0568869475112175,
"density_atomic": 0.08736020624110642,
"volume": 114.46859422928658,
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"formula_full": "Mn6 Zn2 C1 N1",
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"formula_anonymous": "ABC2D6",
"energy": -76.5098844,
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"updated_at": "2021-11-28T01:39:54.219000Z",
"spacegroup": 123
},
{
"id": "mp-977385",
"created_at": "2022-09-04T14:48:30.279524Z",
"structure_string": "Np1 H3\n1.0\n-1.684059 1.684059 3.098729\n1.684059 -1.684059 3.098729\n1.684059 1.684059 -3.098729\nNp H\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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"elements": [
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"formula_full": "Np1 H3",
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"energy": -24.59586044,
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},
{
"id": "mp-732227",
"created_at": "2022-09-04T14:39:07.338534Z",
"structure_string": "Sb4 As4 N4 O16 F8\n1.0\n8.603706 0.000000 0.000000\n0.000000 7.639620 0.000000\n0.000000 0.749448 11.134733\nSb As N O F\n4 4 4 16 8\ndirect\n0.654898 0.686901 0.375448 Sb\n0.154898 0.313099 0.124552 Sb\n0.345102 0.313099 0.624552 Sb\n0.845102 0.686901 0.875448 Sb\n0.565583 0.658179 0.676793 As\n0.065583 0.341821 0.823207 As\n0.434417 0.341821 0.323207 As\n0.934417 0.658179 0.176793 As\n0.554151 0.199656 0.978567 N\n0.054151 0.800344 0.521433 N\n0.445849 0.800344 0.021433 N\n0.945849 0.199656 0.478567 N\n0.733721 0.656640 0.211128 O\n0.233721 0.343360 0.288872 O\n0.266279 0.343360 0.788872 O\n0.766279 0.656640 0.711128 O\n0.553411 0.243840 0.234885 O\n0.053411 0.756160 0.265115 O\n0.446589 0.756160 0.765115 O\n0.946589 0.243840 0.734885 O\n0.539710 0.426412 0.664625 O\n0.039710 0.573588 0.835375 O\n0.460290 0.573588 0.335375 O\n0.960290 0.426412 0.164625 O\n0.439679 0.250055 0.471764 O\n0.939679 0.749945 0.028236 O\n0.560321 0.749945 0.528236 O\n0.060321 0.250055 0.971764 O\n0.800003 0.526850 0.448143 F\n0.300003 0.473150 0.051857 F\n0.199997 0.473150 0.551857 F\n0.699997 0.526850 0.948143 F\n0.790777 0.927112 0.855872 F\n0.290777 0.072888 0.644128 F\n0.209223 0.072888 0.144128 F\n0.709223 0.927112 0.355872 F\n",
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{
"id": "mp-1388646",
"created_at": "2022-09-04T14:39:05.498720Z",
"structure_string": "Zn2 Fe4 O8\n1.0\n5.202381 -0.012977 -2.985318\n-3.461326 4.908785 -0.019634\n-0.008244 0.009214 5.989486\nZn Fe O\n2 4 8\ndirect\n0.254517 0.127346 0.881605 Zn\n0.745481 0.872657 0.118424 Zn\n0.500029 0.000058 0.499989 Fe\n0.500034 0.499972 0.499997 Fe\n0.999994 0.499998 0.999994 Fe\n0.999920 0.499959 0.499955 Fe\n0.017976 0.735092 0.252311 O\n0.476156 0.738306 0.715777 O\n0.472689 0.736095 0.255419 O\n0.982195 0.717112 0.748729 O\n0.527296 0.263893 0.744567 O\n0.523909 0.261726 0.284317 O\n0.017798 0.282876 0.251252 O\n0.982009 0.264909 0.747666 O\n",
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"formula_full": "Zn2 Fe4 O8",
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{
"id": "mp-579259",
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"structure_string": "Eu12 Be4 O20\n1.0\n6.576338 0.000000 0.000000\n0.000000 7.201756 0.000000\n0.000000 0.000000 9.524019\nEu Be O\n12 4 20\ndirect\n0.410597 0.750000 0.978470 Eu\n0.918225 0.520496 0.826399 Eu\n0.418225 0.020496 0.673601 Eu\n0.581775 0.979504 0.326399 Eu\n0.081775 0.479504 0.173601 Eu\n0.418225 0.479504 0.673601 Eu\n0.089403 0.750000 0.478470 Eu\n0.918225 0.979504 0.826399 Eu\n0.589403 0.250000 0.021530 Eu\n0.581775 0.520496 0.326399 Eu\n0.910597 0.250000 0.521530 Eu\n0.081775 0.020496 0.173601 Eu\n0.193292 0.250000 0.898286 Be\n0.806708 0.750000 0.101714 Be\n0.306708 0.250000 0.398286 Be\n0.693292 0.750000 0.601714 Be\n0.136462 0.250000 0.724919 O\n0.307584 0.443360 0.929334 O\n0.836685 0.250000 0.277823 O\n0.663315 0.250000 0.777823 O\n0.692416 0.943360 0.070666 O\n0.307584 0.056640 0.929334 O\n0.363538 0.250000 0.224919 O\n0.481692 0.750000 0.510255 O\n0.863538 0.750000 0.275081 O\n0.336685 0.750000 0.222177 O\n0.018308 0.750000 0.010255 O\n0.807584 0.556640 0.570666 O\n0.518308 0.250000 0.489745 O\n0.163315 0.750000 0.722177 O\n0.692416 0.556640 0.070666 O\n0.192416 0.443360 0.429334 O\n0.807584 0.943360 0.570666 O\n0.636462 0.750000 0.775081 O\n0.981692 0.250000 0.989745 O\n0.192416 0.056640 0.429334 O\n",
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"density": 8.02387318651927,
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"volume": 451.0687938925559,
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"formula_full": "Eu12 Be4 O20",
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{
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"created_at": "2022-09-04T14:39:11.145461Z",
"structure_string": "Ca6 Cr6 As8 O32\n1.0\n5.229031 0.000000 0.000000\n0.000000 9.343547 0.000000\n0.000000 7.823478 15.493749\nCa Cr As O\n6 6 8 32\ndirect\n0.533152 0.304242 0.233859 Ca\n0.033152 0.695758 0.266141 Ca\n0.466848 0.695758 0.766141 Ca\n0.966848 0.304242 0.733859 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.477403 0.207402 0.619435 Cr\n0.522597 0.792598 0.380565 Cr\n0.977403 0.792598 0.880565 Cr\n0.022597 0.207402 0.119435 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.006805 0.041233 0.341558 As\n0.492398 0.435251 0.403103 As\n0.992398 0.564749 0.096897 As\n0.007602 0.435251 0.903103 As\n0.993195 0.958767 0.658442 As\n0.507602 0.564749 0.596897 As\n0.493195 0.041233 0.841558 As\n0.506805 0.958767 0.158442 As\n0.442623 0.811039 0.262528 O\n0.940914 0.745540 0.008098 O\n0.389545 0.436846 0.310855 O\n0.412762 0.143269 0.150553 O\n0.610455 0.563154 0.689145 O\n0.057377 0.811039 0.762528 O\n0.889545 0.563154 0.189145 O\n0.696906 0.504635 0.896084 O\n0.665548 0.099152 0.904757 O\n0.557377 0.188961 0.737472 O\n0.087238 0.143269 0.650553 O\n0.303094 0.495365 0.103916 O\n0.304966 0.576890 0.418789 O\n0.334452 0.900848 0.095243 O\n0.665749 0.960520 0.642338 O\n0.165749 0.039480 0.857662 O\n0.804966 0.423110 0.081211 O\n0.110455 0.436846 0.810855 O\n0.165548 0.900848 0.595243 O\n0.196906 0.495365 0.603916 O\n0.834251 0.960520 0.142338 O\n0.334251 0.039480 0.357662 O\n0.059086 0.254460 0.991902 O\n0.440914 0.254460 0.491902 O\n0.695034 0.423110 0.581211 O\n0.942623 0.188961 0.237472 O\n0.587238 0.856731 0.849447 O\n0.834452 0.099152 0.404757 O\n0.559086 0.745540 0.508098 O\n0.803094 0.504635 0.396084 O\n0.195034 0.576890 0.918789 O\n0.912762 0.856731 0.349447 O\n",
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{
"id": "mp-1207008",
"created_at": "2022-09-04T14:39:11.152322Z",
"structure_string": "Li1 Mn1 Sb2\n1.0\n3.139943 0.000000 0.000000\n0.000000 3.139943 0.000000\n0.000000 0.000000 10.693308\nLi Mn Sb\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.247461 Sb\n0.500000 0.500000 0.752539 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Mn",
"Sb"
],
"chemical_system": "Li-Mn-Sb",
"density": 4.810178219356768,
"density_atomic": 0.03794061677915618,
"volume": 105.42791181501089,
"volume_molar": 15.872543124571564,
"formula_full": "Li1 Mn1 Sb2",
"formula_reduced": "LiMnSb2",
"formula_anonymous": "ABC2",
"energy": -18.47731139,
"energy_per_atom": -4.6193278475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.09331139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.919138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.682000Z",
"spacegroup": 123
},
{
"id": "mp-758553",
"created_at": "2022-09-04T14:39:07.181637Z",
"structure_string": "Li4 Ti2 Nb3 Fe3 O16\n1.0\n5.997332 -0.010863 0.027892\n-3.008035 5.225783 -0.008261\n0.041842 0.009701 9.888515\nLi Ti Nb Fe O\n4 2 3 3 16\ndirect\n0.331011 0.663588 0.901347 Li\n0.008068 0.003841 0.998839 Li\n0.024293 0.012409 0.484154 Li\n0.671476 0.336115 0.393259 Li\n0.289316 0.639489 0.485766 Ti\n0.658876 0.327954 0.006858 Ti\n0.638111 0.819929 0.221957 Nb\n0.817014 0.656788 0.718664 Nb\n0.805236 0.161033 0.714103 Nb\n0.182109 0.833567 0.213535 Fe\n0.182736 0.349136 0.213160 Fe\n0.365320 0.168889 0.713737 Fe\n0.162377 0.823717 0.594147 O\n0.044258 0.522372 0.347643 O\n0.335277 0.667049 0.094793 O\n0.994984 0.997924 0.297989 O\n0.000929 0.003142 0.810623 O\n0.158867 0.338216 0.593433 O\n0.491390 0.965599 0.352067 O\n0.491202 0.526831 0.352986 O\n0.342012 0.171372 0.092493 O\n0.669620 0.835321 0.597969 O\n0.525455 0.489764 0.844763 O\n0.523619 0.033440 0.850970 O\n0.690307 0.353770 0.587789 O\n0.813904 0.653830 0.093569 O\n0.967328 0.484358 0.836621 O\n0.814905 0.160855 0.094603 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O-Ti",
"density": 4.429097817450362,
"density_atomic": 0.0904439553471408,
"volume": 309.5839837226354,
"volume_molar": 6.6584225964973545,
"formula_full": "Li4 Ti2 Nb3 Fe3 O16",
"formula_reduced": "Li4Ti2Nb3Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -231.37034793,
"energy_per_atom": -8.263226711785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.61034793,
"band_gap": 0.1104000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9955896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 1
},
{
"id": "mp-21865",
"created_at": "2022-09-04T14:39:11.179338Z",
"structure_string": "Fe1 Cu2 Sn1\n1.0\n0.000000 3.072073 3.072073\n3.072073 0.000000 3.072073\n3.072073 3.072073 0.000000\nFe Cu Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"Sn"
],
"chemical_system": "Cu-Fe-Sn",
"density": 8.638205232110726,
"density_atomic": 0.06898193960426119,
"volume": 57.986192080816906,
"volume_molar": 8.730025271176919,
"formula_full": "Fe1 Cu2 Sn1",
"formula_reduced": "FeCu2Sn",
"formula_anonymous": "ABC2",
"energy": -19.79179221,
"energy_per_atom": -4.9479480525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.79179221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7704472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.764000Z",
"spacegroup": 225
}
]
}