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{
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"results": [
{
"id": "mp-753797",
"created_at": "2022-09-04T14:46:20.342372Z",
"structure_string": "Li4 V4 Si4 O16\n1.0\n0.000001 -0.000019 5.099351\n10.498855 0.001066 0.000001\n0.000697 6.852321 -0.000025\nLi V Si O\n4 4 4 16\ndirect\n0.244273 0.149489 0.503777 Li\n0.744303 0.350392 0.003834 Li\n0.244303 0.649611 0.996165 Li\n0.744272 0.850510 0.496225 Li\n0.746337 0.333291 0.509758 V\n0.246322 0.666701 0.490235 V\n0.246331 0.166672 0.009636 V\n0.746329 0.833327 0.990366 V\n0.749835 0.094724 0.760643 Si\n0.249865 0.405088 0.260611 Si\n0.749863 0.594912 0.739389 Si\n0.249839 0.905276 0.239361 Si\n0.189289 0.059152 0.236293 O\n0.689575 0.441005 0.736305 O\n0.189563 0.558993 0.263689 O\n0.689285 0.940851 0.763713 O\n0.067894 0.122815 0.768143 O\n0.567818 0.376855 0.268109 O\n0.067813 0.623148 0.731890 O\n0.567898 0.877190 0.231859 O\n0.631113 0.159792 0.560520 O\n0.130974 0.340122 0.060549 O\n0.630972 0.659878 0.939451 O\n0.131121 0.840205 0.439479 O\n0.617124 0.167851 0.949695 O\n0.116986 0.331899 0.449538 O\n0.616976 0.668101 0.550462 O\n0.117127 0.832152 0.050305 O\n",
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"O"
],
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"volume": 366.8550815782382,
"volume_molar": 7.890189070662263,
"formula_full": "Li4 V4 Si4 O16",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -222.35737191,
"energy_per_atom": -7.941334711071429,
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"band_gap": 2.3419000000000003,
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"is_magnetic": true,
"total_magnetization": 9e-07,
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"updated_at": "2021-11-28T01:37:26.462000Z",
"spacegroup": 33
},
{
"id": "mp-1369951",
"created_at": "2022-09-04T14:40:04.854766Z",
"structure_string": "Ca4 Ir2 W2 O12\n1.0\n5.677926 0.000000 0.000000\n0.000000 5.445825 0.000000\n0.000000 5.341584 7.871554\nCa Ir W O\n4 2 2 12\ndirect\n0.554321 0.732478 0.752844 Ca\n0.054321 0.267522 0.747156 Ca\n0.945679 0.732478 0.252844 Ca\n0.445679 0.267522 0.247156 Ca\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.044244 0.143841 0.252968 O\n0.290883 0.743075 0.561031 O\n0.301264 0.335685 0.955770 O\n0.801264 0.664315 0.544230 O\n0.790883 0.256925 0.938969 O\n0.544244 0.856159 0.247032 O\n0.455756 0.143841 0.752968 O\n0.209117 0.743075 0.061031 O\n0.198736 0.335685 0.455770 O\n0.709117 0.256925 0.438969 O\n0.698736 0.664315 0.044230 O\n0.955756 0.856159 0.747032 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Ir",
"W",
"O"
],
"chemical_system": "Ca-Ir-O-W",
"density": 7.534752647419312,
"density_atomic": 0.08217053358784274,
"volume": 243.3962532155083,
"volume_molar": 7.328832486601969,
"formula_full": "Ca4 Ir2 W2 O12",
"formula_reduced": "Ca2IrWO6",
"formula_anonymous": "ABC2D6",
"energy": -158.82675744,
"energy_per_atom": -7.941337872,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -141.70675744,
"band_gap": 1.1277,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.599000Z",
"spacegroup": 14
},
{
"id": "mp-1210236",
"created_at": "2022-09-04T14:47:30.795636Z",
"structure_string": "Nd2 Fe21 B6\n1.0\n0.000000 5.446216 5.446216\n5.446216 0.000000 5.446216\n5.446216 5.446216 0.000000\nNd Fe B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.337663 0.000000 0.000000 Fe\n0.662337 0.000000 0.000000 Fe\n0.000000 0.337663 0.662337 Fe\n0.000000 0.662337 0.337663 Fe\n0.000000 0.337663 0.000000 Fe\n0.662337 0.000000 0.337663 Fe\n0.000000 0.662337 0.000000 Fe\n0.337663 0.000000 0.662337 Fe\n0.000000 0.000000 0.337663 Fe\n0.000000 0.000000 0.662337 Fe\n0.662337 0.337663 0.000000 Fe\n0.337663 0.662337 0.000000 Fe\n0.389042 0.389042 0.389042 Fe\n0.610958 0.610958 0.610958 Fe\n0.389042 0.389042 0.832874 Fe\n0.389042 0.832874 0.389042 Fe\n0.610958 0.610958 0.167126 Fe\n0.610958 0.167126 0.610958 Fe\n0.832874 0.389042 0.389042 Fe\n0.167126 0.610958 0.610958 Fe\n0.000000 0.000000 0.000000 Fe\n0.728315 0.271685 0.271685 B\n0.271685 0.728315 0.728315 B\n0.271685 0.728315 0.271685 B\n0.728315 0.271685 0.728315 B\n0.271685 0.271685 0.728315 B\n0.728315 0.728315 0.271685 B\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Fe",
"B"
],
"chemical_system": "B-Fe-Nd",
"density": 7.843611708336193,
"density_atomic": 0.08976011846775832,
"volume": 323.08335255168754,
"volume_molar": 6.709149745789543,
"formula_full": "Nd2 Fe21 B6",
"formula_reduced": "Nd2(Fe7B2)3",
"formula_anonymous": "A2B6C21",
"energy": -230.30005319,
"energy_per_atom": -7.941381144482759,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -230.30005319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.726567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.009000Z",
"spacegroup": 225
},
{
"id": "mp-774763",
"created_at": "2022-09-04T14:40:35.416626Z",
"structure_string": "Ti3 Sb2 P6 O24\n1.0\n7.653565 -4.358350 0.000000\n7.653565 4.358350 0.000000\n5.171687 0.000000 7.129230\nTi Sb P O\n3 2 6 24\ndirect\n0.137282 0.137282 0.137282 Ti\n0.349890 0.349890 0.349890 Ti\n0.655847 0.655847 0.655847 Ti\n0.968379 0.968379 0.968379 Sb\n0.497612 0.497612 0.497612 Sb\n0.526774 0.259418 0.955438 P\n0.955438 0.526774 0.259418 P\n0.259418 0.955438 0.526774 P\n0.751712 0.052755 0.468317 P\n0.052755 0.468317 0.751712 P\n0.468317 0.751712 0.052755 P\n0.323814 0.112115 0.482201 O\n0.482201 0.323814 0.112115 O\n0.915857 0.063467 0.274872 O\n0.112115 0.482201 0.323814 O\n0.780539 0.047741 0.621656 O\n0.580478 0.238823 0.419771 O\n0.063467 0.274872 0.915857 O\n0.238823 0.419771 0.580478 O\n0.367500 0.207253 0.992806 O\n0.419771 0.580478 0.238823 O\n0.712693 0.093634 0.945108 O\n0.992806 0.367500 0.207253 O\n0.047741 0.621656 0.780539 O\n0.274872 0.915857 0.063467 O\n0.550126 0.428448 0.767376 O\n0.621656 0.780539 0.047741 O\n0.767376 0.550126 0.428448 O\n0.945108 0.712693 0.093634 O\n0.428448 0.767376 0.550126 O\n0.207253 0.992806 0.367500 O\n0.880949 0.509352 0.702607 O\n0.093634 0.945108 0.712693 O\n0.509352 0.702607 0.880949 O\n0.702607 0.880949 0.509352 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Ti",
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb-Ti",
"density": 3.3410230226972257,
"density_atomic": 0.07358843115455202,
"volume": 475.61823850398764,
"volume_molar": 8.183542800840758,
"formula_full": "Ti3 Sb2 P6 O24",
"formula_reduced": "Ti3Sb2(PO4)6",
"formula_anonymous": "A2B3C6D24",
"energy": -277.94864703,
"energy_per_atom": -7.9413899151428575,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -261.46064703,
"band_gap": 1.9142,
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"total_magnetization": 0.0012854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.552000Z",
"spacegroup": 146
},
{
"id": "mp-776566",
"created_at": "2022-09-04T14:47:40.158592Z",
"structure_string": "Li4 Mn3 Nb1 Cr2 P6 O24\n1.0\n8.553471 0.000000 0.000000\n3.907179 7.695234 0.000000\n4.090170 2.601094 7.516355\nLi Mn Nb Cr P O\n4 3 1 2 6 24\ndirect\n0.256464 0.644344 0.844545 Li\n0.701359 0.357944 0.160790 Li\n0.360679 0.145802 0.695552 Li\n0.148766 0.704414 0.355678 Li\n0.847798 0.850927 0.846918 Mn\n0.653591 0.649747 0.647004 Mn\n0.341678 0.340289 0.341248 Mn\n0.152176 0.151407 0.152777 Nb\n0.992885 0.997260 0.999899 Cr\n0.506374 0.498511 0.497721 Cr\n0.253542 0.938604 0.557037 P\n0.749878 0.059412 0.452849 P\n0.430771 0.749206 0.045684 P\n0.067540 0.450393 0.756332 P\n0.940176 0.563699 0.254961 P\n0.569353 0.250283 0.950116 P\n0.902941 0.500853 0.700955 O\n0.694459 0.904012 0.476237 O\n0.940332 0.742267 0.093698 O\n0.432831 0.702225 0.899695 O\n0.003508 0.397703 0.187229 O\n0.749284 0.565845 0.395408 O\n0.756466 0.099318 0.924533 O\n0.549311 0.409306 0.777333 O\n0.817791 0.022403 0.598655 O\n0.399797 0.745414 0.567113 O\n0.899703 0.098616 0.258703 O\n0.590557 0.817460 0.990219 O\n0.402715 0.173277 0.011911 O\n0.104630 0.914383 0.740642 O\n0.593195 0.251580 0.431590 O\n0.188273 0.992824 0.395787 O\n0.423119 0.593432 0.230147 O\n0.232663 0.902963 0.090816 O\n0.255969 0.425913 0.600370 O\n0.054305 0.586753 0.827033 O\n0.540687 0.310360 0.099598 O\n0.087651 0.248499 0.904687 O\n0.323322 0.088405 0.528697 O\n0.083464 0.530947 0.332835 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Mn",
"Nb",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-Mn-Nb-O-P",
"density": 3.219839713970732,
"density_atomic": 0.0808515759760568,
"volume": 494.73370824392475,
"volume_molar": 7.448390074404218,
"formula_full": "Li4 Mn3 Nb1 Cr2 P6 O24",
"formula_reduced": "Li4Mn3NbCr2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -317.65732189,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.399000Z",
"spacegroup": 1
},
{
"id": "mp-1075911",
"created_at": "2022-09-04T14:42:16.452534Z",
"structure_string": "Rb1 Nb1 O3\n1.0\n4.098856 0.000000 0.000000\n0.000000 4.098856 0.000000\n0.000000 0.000000 4.098856\nRb Nb O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Nb",
"O"
],
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"density": 5.458641230108817,
"density_atomic": 0.07260758988666142,
"volume": 68.86332417595558,
"volume_molar": 8.29409262778231,
"formula_full": "Rb1 Nb1 O3",
"formula_reduced": "RbNbO3",
"formula_anonymous": "ABC3",
"energy": -39.70729451,
"energy_per_atom": -7.941458901999999,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.651000Z",
"spacegroup": 221
},
{
"id": "mp-984604",
"created_at": "2022-09-04T14:45:42.799149Z",
"structure_string": "Ti4 P4 H4 O20\n1.0\n7.073504 0.000000 0.000000\n0.000000 7.452312 0.000000\n0.000000 3.433364 6.687693\nTi P H O\n4 4 4 20\ndirect\n0.723232 0.718631 0.529490 Ti\n0.223232 0.281369 0.470510 Ti\n0.226856 0.719174 0.025498 Ti\n0.726856 0.280826 0.974502 Ti\n0.356996 0.999922 0.249329 P\n0.856996 0.000078 0.750671 P\n0.616618 0.498713 0.251365 P\n0.116618 0.501287 0.748635 P\n0.461599 0.947391 0.692208 H\n0.961599 0.052609 0.307792 H\n0.443572 0.067931 0.810946 H\n0.943572 0.932069 0.189054 H\n0.363849 0.002625 0.748610 O\n0.863849 0.997375 0.251390 O\n0.647637 0.499384 0.752613 O\n0.147637 0.500616 0.247387 O\n0.489125 0.331366 0.406283 O\n0.989125 0.668634 0.593717 O\n0.484108 0.164279 0.090625 O\n0.984108 0.835721 0.909375 O\n0.223686 0.090088 0.351499 O\n0.723686 0.909912 0.648501 O\n0.745657 0.405757 0.149406 O\n0.245657 0.594243 0.850594 O\n0.482369 0.836614 0.410596 O\n0.982369 0.163386 0.589404 O\n0.491851 0.666449 0.092213 O\n0.991851 0.333551 0.907787 O\n0.241885 0.408846 0.643988 O\n0.741885 0.591154 0.356012 O\n0.728654 0.090512 0.855985 O\n0.228654 0.909488 0.144015 O\n",
"nsites": 32,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-P-Ti",
"density": 3.011674912333978,
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"volume": 352.5347728761331,
"volume_molar": 6.634418828295948,
"formula_full": "Ti4 P4 H4 O20",
"formula_reduced": "TiPHO5",
"formula_anonymous": "ABCD5",
"energy": -254.12669051,
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"updated_at": "2021-11-28T01:37:19.394000Z",
"spacegroup": 4
},
{
"id": "mp-1212197",
"created_at": "2022-09-04T14:48:28.427583Z",
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{
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{
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{
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"structure_string": "Li4 V4 C4 O16\n1.0\n3.185226 0.000038 0.020572\n0.185616 0.004049 9.427815\n-0.000120 -9.363829 -0.004106\nLi V C O\n4 4 4 16\ndirect\n0.252630 0.408624 0.808063 Li\n0.252796 0.908391 0.691924 Li\n0.747194 0.091595 0.308061 Li\n0.747366 0.591350 0.191961 Li\n0.239848 0.881311 0.061576 V\n0.760136 0.118670 0.938425 V\n0.240259 0.381026 0.438734 V\n0.759803 0.618969 0.561293 V\n0.255768 0.334011 0.130133 C\n0.256004 0.834011 0.369786 C\n0.743981 0.165999 0.630225 C\n0.744233 0.666015 0.869847 C\n0.251399 0.998454 0.887350 O\n0.251512 0.498831 0.612681 O\n0.748541 0.501161 0.387319 O\n0.748616 0.001527 0.112656 O\n0.240066 0.260651 0.248804 O\n0.240934 0.760457 0.251176 O\n0.759092 0.239547 0.748830 O\n0.759942 0.739389 0.751188 O\n0.265327 0.260062 0.007087 O\n0.265339 0.760286 0.492855 O\n0.734671 0.239712 0.507146 O\n0.734695 0.739938 0.992913 O\n0.256900 0.466824 0.127684 O\n0.256854 0.966831 0.372129 O\n0.743063 0.033171 0.627884 O\n0.743047 0.533195 0.872272 O\n",
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]
}