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{
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"results": [
{
"id": "mp-26611",
"created_at": "2022-09-04T14:48:08.558482Z",
"structure_string": "Li6 Fe6 P6 O24\n1.0\n3.718606 -6.440814 0.000000\n3.718606 6.440814 0.000000\n0.000000 0.000000 9.616152\nLi Fe P O\n6 6 6 24\ndirect\n0.206410 0.948792 0.258761 Li\n0.948792 0.206410 0.758761 Li\n0.793590 0.742382 0.758761 Li\n0.742382 0.793590 0.258761 Li\n0.257618 0.051208 0.758761 Li\n0.051208 0.257618 0.258761 Li\n0.927075 0.523324 0.985501 Fe\n0.596249 0.072925 0.985501 Fe\n0.476676 0.403751 0.985501 Fe\n0.403751 0.476676 0.485501 Fe\n0.523324 0.927075 0.485501 Fe\n0.072925 0.596249 0.485501 Fe\n0.333333 0.666667 0.177441 P\n0.000000 0.000000 0.507139 P\n0.333333 0.666667 0.786933 P\n0.000000 0.000000 0.007139 P\n0.666667 0.333333 0.286933 P\n0.666667 0.333333 0.677441 P\n0.549643 0.838857 0.129436 O\n0.666667 0.333333 0.118557 O\n0.897999 0.774493 0.949050 O\n0.838857 0.549643 0.629436 O\n0.710786 0.161143 0.629436 O\n0.885901 0.385289 0.332499 O\n0.102001 0.876493 0.449050 O\n0.161143 0.710786 0.129436 O\n0.114099 0.499387 0.832499 O\n0.385289 0.885901 0.832499 O\n0.333333 0.666667 0.343787 O\n0.666667 0.333333 0.843787 O\n0.333333 0.666667 0.618557 O\n0.123507 0.225507 0.449050 O\n0.289214 0.450357 0.129436 O\n0.000000 0.000000 0.667523 O\n0.225507 0.123507 0.949050 O\n0.500613 0.614711 0.832499 O\n0.450357 0.289214 0.629436 O\n0.774493 0.897999 0.449050 O\n0.614711 0.500613 0.332499 O\n0.499387 0.114099 0.332499 O\n0.000000 0.000000 0.167523 O\n0.876493 0.102001 0.949050 O\n",
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"O"
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"formula_full": "Li6 Fe6 P6 O24",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"energy_uncorrected": -285.30976268,
"band_gap": 3.4454,
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"updated_at": "2021-11-28T01:38:27.145000Z",
"spacegroup": 159
},
{
"id": "mp-673117",
"created_at": "2022-09-04T14:48:10.047921Z",
"structure_string": "Sn4 P6 O20\n1.0\n5.083944 6.006830 0.000000\n-5.083944 6.006830 0.000000\n0.000000 4.618999 8.421772\nSn P O\n4 6 20\ndirect\n0.720503 0.641976 0.915814 Sn\n0.358024 0.279497 0.584186 Sn\n0.641976 0.720503 0.415814 Sn\n0.279497 0.358024 0.084186 Sn\n0.102661 0.897339 0.750000 P\n0.126508 0.580841 0.647571 P\n0.897339 0.102661 0.250000 P\n0.419159 0.873492 0.852429 P\n0.873492 0.419159 0.352429 P\n0.580841 0.126508 0.147571 P\n0.786845 0.435916 0.517539 O\n0.096216 0.140312 0.151915 O\n0.184343 0.781142 0.631795 O\n0.903784 0.859688 0.848085 O\n0.416397 0.082026 0.787975 O\n0.219221 0.428141 0.756614 O\n0.781142 0.184343 0.131795 O\n0.428141 0.219221 0.256614 O\n0.140312 0.096216 0.651915 O\n0.583603 0.917974 0.212025 O\n0.571859 0.780779 0.743386 O\n0.435916 0.786845 0.017539 O\n0.780779 0.571859 0.243386 O\n0.815657 0.218858 0.368205 O\n0.859688 0.903784 0.348085 O\n0.213155 0.564084 0.482461 O\n0.082026 0.416397 0.287975 O\n0.564084 0.213155 0.982461 O\n0.218858 0.815657 0.868205 O\n0.917974 0.583603 0.712025 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Sn",
"density": 3.165867000626549,
"density_atomic": 0.05832324510233386,
"volume": 514.3746708085611,
"volume_molar": 10.325455569959393,
"formula_full": "Sn4 P6 O20",
"formula_reduced": "Sn2P3O10",
"formula_anonymous": "A2B3C10",
"energy": -215.82948939,
"energy_per_atom": -7.194316313,
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"energy_uncorrected": -202.08948939,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:27.146000Z",
"spacegroup": 15
},
{
"id": "mp-1342565",
"created_at": "2022-09-04T14:48:03.575802Z",
"structure_string": "Mg2 P4 W2 O14\n1.0\n-6.459926 0.000000 0.000000\n-0.667185 -6.810315 0.000000\n2.809287 1.873685 6.488009\nMg P W O\n2 4 2 14\ndirect\n0.329951 0.802037 0.905346 Mg\n0.670049 0.197963 0.094654 Mg\n0.227282 0.129603 0.250350 P\n0.772718 0.870397 0.749650 P\n0.633038 0.632366 0.316847 P\n0.366962 0.367634 0.683153 P\n0.104371 0.619085 0.213796 W\n0.895629 0.380915 0.786204 W\n0.591251 0.779843 0.518160 O\n0.408749 0.220157 0.481840 O\n0.112432 0.942690 0.239937 O\n0.887568 0.057310 0.760063 O\n0.325843 0.581821 0.657793 O\n0.674157 0.418179 0.342207 O\n0.595345 0.353929 0.860328 O\n0.404655 0.646071 0.139672 O\n0.629467 0.918910 0.885758 O\n0.370533 0.081090 0.114242 O\n0.950682 0.702847 0.790054 O\n0.049318 0.297153 0.209946 O\n0.176556 0.275473 0.704673 O\n0.823444 0.724527 0.295327 O\n",
"nsites": 22,
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"elements": [
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"W",
"O"
],
"chemical_system": "Mg-O-P-W",
"density": 4.44566437932117,
"density_atomic": 0.07707552544988604,
"volume": 285.4343174644232,
"volume_molar": 7.81329835229674,
"formula_full": "Mg2 P4 W2 O14",
"formula_reduced": "MgP2WO7",
"formula_anonymous": "ABC2D7",
"energy": -172.25442865,
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"updated_at": "2021-11-28T01:38:27.147000Z",
"spacegroup": 2
},
{
"id": "mp-573390",
"created_at": "2022-09-04T14:48:06.597380Z",
"structure_string": "Np4 Si8 Mo6\n1.0\n6.780874 -0.002045 0.000000\n-2.319350 6.466890 0.000000\n0.000000 0.000000 6.888468\nNp Si Mo\n4 8 6\ndirect\n0.555642 0.682428 0.160639 Np\n0.944358 0.317572 0.660639 Np\n0.055642 0.682428 0.339361 Np\n0.444358 0.317572 0.839361 Np\n0.627707 0.409478 0.456132 Si\n0.127707 0.409478 0.043868 Si\n0.867020 0.999441 0.366785 Si\n0.367020 0.999441 0.133215 Si\n0.872293 0.590522 0.956132 Si\n0.132980 0.000559 0.633215 Si\n0.372293 0.590522 0.543868 Si\n0.632980 0.000559 0.866785 Si\n0.247533 0.251022 0.335776 Mo\n0.752467 0.748978 0.664224 Mo\n0.747533 0.251022 0.164224 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.252467 0.748978 0.835776 Mo\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Si",
"Mo"
],
"chemical_system": "Mo-Np-Si",
"density": 9.61200969901843,
"density_atomic": 0.059595804750813004,
"volume": 302.0346830664191,
"volume_molar": 10.104974310155358,
"formula_full": "Np4 Si8 Mo6",
"formula_reduced": "Np2Si4Mo3",
"formula_anonymous": "A2B3C4",
"energy": -166.87552233,
"energy_per_atom": -9.270862351666667,
"energy_above_hull": null,
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"energy_uncorrected": -167.44352233,
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"updated_at": "2021-11-28T01:38:27.147000Z",
"spacegroup": 14
},
{
"id": "mp-634105",
"created_at": "2022-09-04T14:47:58.631070Z",
"structure_string": "H1 Br1\n1.0\n0.000000 4.038815 4.254400\n1.676888 0.000000 4.254400\n1.676888 4.038815 0.000000\nH Br\n1 1\ndirect\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
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"elements": [
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"Br"
],
"chemical_system": "Br-H",
"density": 2.3314997790365335,
"density_atomic": 0.0347059280895231,
"volume": 57.62704270120794,
"volume_molar": 17.351908136460242,
"formula_full": "H1 Br1",
"formula_reduced": "HBr",
"formula_anonymous": "AB",
"energy": -5.44598591,
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"energy_above_hull": null,
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"energy_uncorrected": -4.91198591,
"band_gap": 1.4833,
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"updated_at": "2021-11-28T01:38:27.148000Z",
"spacegroup": 69
},
{
"id": "mp-1034246",
"created_at": "2022-09-04T14:48:05.992762Z",
"structure_string": "Rb1 Mg14 Cr1 O16\n1.0\n8.694550 0.000000 0.000000\n0.000000 8.709812 0.000000\n0.000000 0.000000 4.398154\nRb Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.254119 0.500000 Mg\n0.000000 0.745881 0.500000 Mg\n0.500000 0.250152 0.500000 Mg\n0.500000 0.749848 0.500000 Mg\n0.258620 0.000000 0.500000 Mg\n0.251072 0.500000 0.500000 Mg\n0.741380 0.000000 0.500000 Mg\n0.748928 0.500000 0.500000 Mg\n0.254857 0.249614 0.000000 Mg\n0.254857 0.750386 0.000000 Mg\n0.745143 0.249614 0.000000 Mg\n0.745143 0.750386 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.280044 0.000000 0.000000 O\n0.246332 0.500000 0.000000 O\n0.719956 0.000000 0.000000 O\n0.753668 0.500000 0.000000 O\n0.249001 0.250917 0.500000 O\n0.249001 0.749083 0.500000 O\n0.750999 0.250917 0.500000 O\n0.750999 0.749083 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.278473 0.000000 O\n0.000000 0.721527 0.000000 O\n0.500000 0.259916 0.000000 O\n0.500000 0.740084 0.000000 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Cr-Mg-O-Rb",
"density": 3.658100879181542,
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"volume": 333.06294837236317,
"volume_molar": 6.267974865746825,
"formula_full": "Rb1 Mg14 Cr1 O16",
"formula_reduced": "RbMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -200.0699691,
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"spacegroup": 47
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{
"id": "mp-1245609",
"created_at": "2022-09-04T14:48:05.478342Z",
"structure_string": "Ca6 Ru4 N8\n1.0\n6.975169 -0.004106 0.022296\n-5.302302 6.775703 0.000000\n-0.073577 -0.057578 5.361939\nCa Ru N\n6 4 8\ndirect\n0.231003 0.975189 0.041271 Ca\n0.768997 0.744185 0.458729 Ca\n0.768997 0.024811 0.958729 Ca\n0.231003 0.255815 0.541271 Ca\n0.000000 0.599349 0.750000 Ca\n0.000000 0.400651 0.250000 Ca\n0.576842 0.170438 0.587563 Ru\n0.423158 0.593596 0.912437 Ru\n0.423158 0.829562 0.412437 Ru\n0.576842 0.406404 0.087563 Ru\n0.224644 0.936828 0.523703 N\n0.775356 0.712183 0.976297 N\n0.775356 0.063172 0.476297 N\n0.224644 0.287817 0.023703 N\n0.688372 0.265301 0.930945 N\n0.311628 0.576929 0.569055 N\n0.311628 0.734699 0.069055 N\n0.688372 0.423071 0.430945 N\n",
"nsites": 18,
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"volume": 253.3153965553145,
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"formula_full": "Ca6 Ru4 N8",
"formula_reduced": "Ca3(RuN2)2",
"formula_anonymous": "A2B3C4",
"energy": -125.79074212,
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"spacegroup": 15
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{
"id": "mp-1183960",
"created_at": "2022-09-04T14:48:00.032704Z",
"structure_string": "Ca6 Eu2\n1.0\n3.914596 -6.780279 0.000000\n3.914596 6.780279 0.000000\n0.000000 0.000000 6.465730\nCa Eu\n6 2\ndirect\n0.167258 0.334515 0.250000 Ca\n0.665485 0.832742 0.250000 Ca\n0.167258 0.832742 0.250000 Ca\n0.832742 0.665485 0.750000 Ca\n0.334515 0.167258 0.750000 Ca\n0.832742 0.167258 0.750000 Ca\n0.333333 0.666667 0.750000 Eu\n0.666667 0.333333 0.250000 Eu\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.02330815584838692,
"volume": 343.22749736348845,
"volume_molar": 25.837053772818205,
"formula_full": "Ca6 Eu2",
"formula_reduced": "Ca3Eu",
"formula_anonymous": "AB3",
"energy": -32.38170982,
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"updated_at": "2021-11-28T01:38:27.152000Z",
"spacegroup": 194
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{
"id": "mp-1009128",
"created_at": "2022-09-04T14:48:00.417015Z",
"structure_string": "Mn1 N1\n1.0\n2.530699 0.000000 0.000000\n0.000000 2.530699 0.000000\n0.000000 0.000000 2.530699\nMn N\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
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"elements": [
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"density": 7.063643732316814,
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"volume": 16.20770339612312,
"volume_molar": 4.880253562389173,
"formula_full": "Mn1 N1",
"formula_reduced": "MnN",
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"energy": -17.00893264,
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"energy_above_hull": null,
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{
"id": "mp-768564",
"created_at": "2022-09-04T14:48:10.602323Z",
"structure_string": "Li6 Mn2 V2 P6 O24\n1.0\n9.231878 0.010151 0.033493\n-0.031317 8.417376 0.037429\n3.799052 4.200104 6.261942\nLi Mn V P O\n6 2 2 6 24\ndirect\n0.135192 0.740179 0.194380 Li\n0.148034 0.337581 0.926204 Li\n0.383931 0.186041 0.361807 Li\n0.856686 0.668704 0.072325 Li\n0.876429 0.934560 0.387857 Li\n0.873172 0.253746 0.803040 Li\n0.563031 0.852099 0.295494 Mn\n0.439820 0.144702 0.709084 Mn\n0.034429 0.342697 0.317012 V\n0.967094 0.652719 0.691700 V\n0.246690 0.054581 0.211517 P\n0.248956 0.455968 0.492018 P\n0.241772 0.739014 0.808379 P\n0.760721 0.256973 0.191043 P\n0.757117 0.545022 0.504898 P\n0.752456 0.949388 0.782744 P\n0.107146 0.850422 0.365811 O\n0.256444 0.142391 0.997471 O\n0.182246 0.181351 0.303002 O\n0.170324 0.490033 0.349166 O\n0.101331 0.453905 0.692153 O\n0.099919 0.765960 0.742609 O\n0.411172 0.040302 0.209696 O\n0.272498 0.256045 0.579932 O\n0.407572 0.617615 0.365998 O\n0.172231 0.519838 0.001204 O\n0.236362 0.862985 0.893099 O\n0.407692 0.782219 0.618141 O\n0.588409 0.213919 0.378069 O\n0.757819 0.136541 0.103562 O\n0.824171 0.477096 0.009535 O\n0.594087 0.389077 0.634249 O\n0.748404 0.751120 0.394681 O\n0.583833 0.964157 0.802058 O\n0.899857 0.212081 0.257351 O\n0.901453 0.536422 0.313548 O\n0.832566 0.517494 0.651280 O\n0.831769 0.836682 0.677907 O\n0.754825 0.868584 0.988287 O\n0.884415 0.165734 0.617382 O\n",
"nsites": 40,
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"elements": [
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"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8239311395892597,
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"volume": 484.0808521536345,
"volume_molar": 7.288007577224841,
"formula_full": "Li6 Mn2 V2 P6 O24",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
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}