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{
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"results": [
{
"id": "mp-756196",
"created_at": "2022-09-04T14:42:47.238059Z",
"structure_string": "Li4 Co6 Ni2 O16\n1.0\n5.637304 -0.001092 -0.000526\n-2.819598 4.883687 0.001052\n-0.000892 0.001545 9.455010\nLi Co Ni O\n4 6 2 16\ndirect\n0.333281 0.666632 0.893329 Li\n0.000034 0.000077 0.998018 Li\n0.999966 0.000043 0.498018 Li\n0.666719 0.333351 0.393329 Li\n0.168499 0.831559 0.214311 Co\n0.168509 0.336966 0.214323 Co\n0.663099 0.831554 0.214304 Co\n0.336901 0.168454 0.714304 Co\n0.831501 0.663060 0.714311 Co\n0.831491 0.168457 0.714323 Co\n0.333317 0.666676 0.490408 Ni\n0.666683 0.333359 0.990408 Ni\n0.158116 0.841861 0.609684 O\n0.036097 0.518035 0.326354 O\n0.333389 0.666723 0.108387 O\n0.000009 0.999981 0.312688 O\n0.999991 0.999972 0.812688 O\n0.158109 0.316301 0.609696 O\n0.482018 0.963963 0.326356 O\n0.482007 0.518038 0.326360 O\n0.316308 0.158183 0.109702 O\n0.683693 0.841876 0.609702 O\n0.517982 0.481945 0.826356 O\n0.517993 0.036030 0.826360 O\n0.666611 0.333334 0.608387 O\n0.841884 0.683745 0.109684 O\n0.963903 0.481938 0.826354 O\n0.841891 0.158192 0.109696 O\n",
"nsites": 28,
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"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.815196302943327,
"density_atomic": 0.1075784667692501,
"volume": 260.275135358254,
"volume_molar": 5.5979053623409225,
"formula_full": "Li4 Co6 Ni2 O16",
"formula_reduced": "Li2Co3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -181.31273533,
"energy_per_atom": -6.475454833214286,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.6307999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.352000Z",
"spacegroup": 186
},
{
"id": "mp-756197",
"created_at": "2022-09-04T14:44:39.585517Z",
"structure_string": "Li3 Fe2 P2 C2 O14\n1.0\n8.374355 0.008330 -0.044983\n0.415624 5.106013 0.001952\n-0.034637 0.005704 6.482385\nLi Fe P C O\n3 2 2 2 14\ndirect\n0.108526 0.772431 0.256595 Li\n0.718229 0.753367 0.961402 Li\n0.903488 0.241495 0.740367 Li\n0.329623 0.802813 0.750045 Fe\n0.666618 0.198706 0.259731 Fe\n0.422290 0.721636 0.246246 P\n0.579634 0.272685 0.754447 P\n0.038028 0.708693 0.758217 C\n0.956340 0.296752 0.242895 C\n0.072185 0.952933 0.750934 O\n0.093544 0.379663 0.246490 O\n0.160501 0.537121 0.742587 O\n0.306672 0.793530 0.062987 O\n0.320155 0.793246 0.438076 O\n0.425354 0.132623 0.746608 O\n0.475098 0.424329 0.244837 O\n0.537594 0.573753 0.778998 O\n0.579570 0.861935 0.231568 O\n0.689340 0.214452 0.564401 O\n0.694366 0.171110 0.935393 O\n0.829227 0.466316 0.232291 O\n0.897928 0.633419 0.780135 O\n0.924573 0.051761 0.252760 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.651039677008469,
"density_atomic": 0.08298654369172218,
"volume": 277.1533670017664,
"volume_molar": 7.256767774750332,
"formula_full": "Li3 Fe2 P2 C2 O14",
"formula_reduced": "Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -171.31222126,
"energy_per_atom": -7.448357446086956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -157.18222126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0001413,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.615000Z",
"spacegroup": 1
},
{
"id": "mp-756198",
"created_at": "2022-09-04T14:40:04.024683Z",
"structure_string": "Li14 Mn2 S9\n1.0\n3.536638 -6.125637 0.000000\n3.536638 6.125637 0.000000\n0.000000 0.000000 9.912997\nLi Mn S\n14 2 9\ndirect\n0.024612 0.677516 0.410207 Li\n0.323239 0.958572 0.089306 Li\n0.041428 0.364667 0.089306 Li\n0.000000 0.000000 0.751975 Li\n0.000000 0.000000 0.248025 Li\n0.322484 0.347096 0.410207 Li\n0.652904 0.975388 0.410207 Li\n0.364667 0.323239 0.910694 Li\n0.635333 0.676761 0.089306 Li\n0.347096 0.024612 0.589793 Li\n0.677516 0.652904 0.589793 Li\n0.958572 0.635333 0.910694 Li\n0.676761 0.041428 0.910694 Li\n0.975388 0.322484 0.589793 Li\n0.333333 0.666667 0.755527 Mn\n0.666667 0.333333 0.244473 Mn\n0.310397 0.971554 0.838495 S\n0.028446 0.338842 0.838495 S\n0.333333 0.666667 0.515055 S\n0.000000 0.000000 0.500000 S\n0.338842 0.310397 0.161505 S\n0.661158 0.689603 0.838495 S\n0.666667 0.333333 0.484945 S\n0.971554 0.661158 0.161505 S\n0.689603 0.028446 0.161505 S\n",
"nsites": 25,
"nelements": 3,
"elements": [
"Li",
"Mn",
"S"
],
"chemical_system": "Li-Mn-S",
"density": 1.9161711926093825,
"density_atomic": 0.05820538577150863,
"volume": 429.5135178407739,
"volume_molar": 10.346363451039645,
"formula_full": "Li14 Mn2 S9",
"formula_reduced": "Li14Mn2S9",
"formula_anonymous": "A2B9C14",
"energy": -117.12915907,
"energy_per_atom": -4.6851663628,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -112.60215907,
"band_gap": 1.5171,
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"is_magnetic": true,
"total_magnetization": 10.0009509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.121000Z",
"spacegroup": 147
},
{
"id": "mp-756199",
"created_at": "2022-09-04T14:42:15.409471Z",
"structure_string": "Li3 Mn2 P2 C2 O14\n1.0\n5.035370 0.000000 0.000000\n0.009760 6.359696 0.000000\n0.615956 0.037764 8.282476\nLi Mn P C O\n3 2 2 2 14\ndirect\n0.243516 0.047335 0.273857 Li\n0.748140 0.529723 0.730234 Li\n0.234017 0.756558 0.902397 Li\n0.806032 0.746239 0.328445 Mn\n0.204245 0.244290 0.673050 Mn\n0.726363 0.250825 0.421618 P\n0.281163 0.749036 0.579340 P\n0.709124 0.749831 0.041734 C\n0.293309 0.250179 0.953254 C\n0.956343 0.752736 0.071574 O\n0.343326 0.231852 0.095621 O\n0.538709 0.767175 0.169754 O\n0.828101 0.058579 0.323473 O\n0.795385 0.440462 0.314590 O\n0.151119 0.764924 0.418525 O\n0.418429 0.228819 0.464511 O\n0.581327 0.725617 0.547480 O\n0.857038 0.265741 0.584992 O\n0.204651 0.936866 0.694554 O\n0.170539 0.561795 0.689148 O\n0.476628 0.267623 0.829878 O\n0.623892 0.728040 0.903603 O\n0.053034 0.248125 0.899204 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7588266750184154,
"density_atomic": 0.0867161335162287,
"volume": 265.23322785944566,
"volume_molar": 6.944660140864067,
"formula_full": "Li3 Mn2 P2 C2 O14",
"formula_reduced": "Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -174.51698603,
"energy_per_atom": -7.587695044782609,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -161.56298603,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.9821093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.033000Z",
"spacegroup": 1
},
{
"id": "mp-7562",
"created_at": "2022-09-04T14:48:00.340781Z",
"structure_string": "Ta1 Tl3 S4\n1.0\n-3.920591 3.920591 3.920591\n3.920591 -3.920591 3.920591\n3.920591 3.920591 -3.920591\nTa Tl S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.500000 0.000000 0.500000 Tl\n0.662628 0.662628 0.662628 S\n0.000000 0.337372 0.000000 S\n0.337372 0.000000 0.000000 S\n0.000000 0.000000 0.337372 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ta",
"Tl",
"S"
],
"chemical_system": "S-Ta-Tl",
"density": 6.353805344219704,
"density_atomic": 0.03318756429441457,
"volume": 241.05414693980393,
"volume_molar": 18.14577504566528,
"formula_full": "Ta1 Tl3 S4",
"formula_reduced": "TaTl3S4",
"formula_anonymous": "AB3C4",
"energy": -42.97729573,
"energy_per_atom": -5.37216196625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -40.96529573,
"band_gap": 2.5325,
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"is_magnetic": false,
"total_magnetization": 0.000908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.768000Z",
"spacegroup": 217
},
{
"id": "mp-756200",
"created_at": "2022-09-04T14:41:13.690461Z",
"structure_string": "Li8 Si4 Ni4 O16\n1.0\n-0.000082 5.367625 0.000650\n0.000200 0.001261 9.836841\n6.311384 -0.000097 0.000130\nLi Si Ni O\n8 4 4 16\ndirect\n0.328481 0.496004 0.249936 Li\n0.328602 0.996008 0.250035 Li\n0.671535 0.246018 0.250004 Li\n0.671487 0.746068 0.250044 Li\n0.328476 0.495993 0.750079 Li\n0.328596 0.996026 0.749980 Li\n0.671513 0.246016 0.750005 Li\n0.671487 0.746065 0.749971 Li\n0.166807 0.251094 0.999938 Si\n0.167087 0.751238 0.999991 Si\n0.833219 0.001072 0.500013 Si\n0.833032 0.501214 0.500011 Si\n0.824185 0.994316 0.000015 Ni\n0.175564 0.744211 0.499996 Ni\n0.823906 0.494670 0.000017 Ni\n0.175939 0.244404 0.499961 Ni\n0.166621 0.418962 0.000060 O\n0.167086 0.919079 0.000005 O\n0.833072 0.168992 0.500004 O\n0.832909 0.669071 0.499996 O\n0.874335 0.197011 0.000033 O\n0.874672 0.697261 0.000022 O\n0.125460 0.447173 0.499993 O\n0.125814 0.947016 0.499999 O\n0.685908 0.448196 0.285237 O\n0.686001 0.948080 0.285173 O\n0.314078 0.198103 0.214768 O\n0.314093 0.698126 0.214818 O\n0.314033 0.198103 0.785112 O\n0.314080 0.698127 0.785177 O\n0.685917 0.448200 0.714772 O\n0.686005 0.948080 0.714835 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.2819414388385506,
"density_atomic": 0.09602571779819594,
"volume": 333.24405933887425,
"volume_molar": 6.2713832274140415,
"formula_full": "Li8 Si4 Ni4 O16",
"formula_reduced": "Li2SiNiO4",
"formula_anonymous": "ABC2D4",
"energy": -217.69172845,
"energy_per_atom": -6.8028665140625,
"energy_above_hull": null,
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"is_magnetic": true,
"total_magnetization": 1.56e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.591000Z",
"spacegroup": 31
},
{
"id": "mp-756201",
"created_at": "2022-09-04T14:42:15.869697Z",
"structure_string": "Li2 V2 Fe2 O8\n1.0\n2.013986 4.835873 0.000110\n0.000133 0.000097 6.379047\n5.238301 -0.054118 0.000106\nLi V Fe O\n2 2 2 8\ndirect\n0.336523 0.749999 0.336521 Li\n0.663477 0.249995 0.663476 Li\n0.353170 0.250005 0.353170 V\n0.646831 0.749995 0.646827 V\n0.999988 0.000008 0.000014 Fe\n0.999999 0.500005 0.000003 Fe\n0.238511 0.028353 0.238518 O\n0.238507 0.471670 0.238516 O\n0.761497 0.971645 0.761482 O\n0.761489 0.528328 0.761483 O\n0.716164 0.249998 0.242193 O\n0.757810 0.749999 0.283841 O\n0.242190 0.250003 0.716153 O\n0.283844 0.749998 0.757805 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 3.6369901661166235,
"density_atomic": 0.08626652460154126,
"volume": 162.2877479377426,
"volume_molar": 6.9808547264606124,
"formula_full": "Li2 V2 Fe2 O8",
"formula_reduced": "LiVFeO4",
"formula_anonymous": "ABCD4",
"energy": -109.45482812,
"energy_per_atom": -7.818202008571428,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -96.04682812,
"band_gap": 2.2008,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.264000Z",
"spacegroup": 63
},
{
"id": "mp-756202",
"created_at": "2022-09-04T14:45:36.331633Z",
"structure_string": "Ba4 Sr2 I12\n1.0\n9.159775 0.000000 0.000000\n0.000000 8.016050 0.000000\n0.000000 7.814271 11.431021\nBa Sr I\n4 2 12\ndirect\n0.891458 0.779853 0.755807 Ba\n0.108542 0.220147 0.244193 Ba\n0.608542 0.779853 0.255807 Ba\n0.391458 0.220147 0.744193 Ba\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.500000 Sr\n0.956195 0.633299 0.233322 I\n0.681733 0.274934 0.559717 I\n0.676917 0.903984 0.930492 I\n0.176917 0.096016 0.569508 I\n0.181733 0.725066 0.940283 I\n0.456195 0.366701 0.266678 I\n0.543805 0.633299 0.733322 I\n0.818267 0.274934 0.059717 I\n0.823083 0.903984 0.430492 I\n0.323083 0.096016 0.069508 I\n0.318267 0.725066 0.440283 I\n0.043805 0.366701 0.766678 I\n",
"nsites": 18,
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"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.446308016950779,
"density_atomic": 0.02144580038188691,
"volume": 839.3251676073033,
"volume_molar": 28.080746126343186,
"formula_full": "Ba4 Sr2 I12",
"formula_reduced": "Ba2SrI6",
"formula_anonymous": "AB2C6",
"energy": -65.38678171,
"energy_per_atom": -3.6325989838888884,
"energy_above_hull": null,
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"energy_uncorrected": -60.83878170999999,
"band_gap": 3.4889,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.782000Z",
"spacegroup": 14
},
{
"id": "mp-756203",
"created_at": "2022-09-04T14:40:39.967760Z",
"structure_string": "Li2 W4 O12\n1.0\n-3.774219 3.794838 3.807203\n3.774219 -3.794838 3.807203\n3.774219 3.794838 -3.807203\nLi W O\n2 4 12\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.201152 0.294723 0.495874 O\n0.080185 0.790272 0.289914 O\n0.201152 0.705277 0.906429 O\n0.293320 0.494385 0.201065 O\n0.500358 0.790272 0.710086 O\n0.293320 0.092254 0.798935 O\n0.706680 0.907746 0.201065 O\n0.499642 0.209728 0.289914 O\n0.706680 0.505615 0.798935 O\n0.798848 0.294723 0.093571 O\n0.919815 0.209728 0.710086 O\n0.798848 0.705277 0.504126 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"W",
"O"
],
"chemical_system": "Li-O-W",
"density": 7.165734461168019,
"density_atomic": 0.08252511579462299,
"volume": 218.1154164605584,
"volume_molar": 7.2973429991750205,
"formula_full": "Li2 W4 O12",
"formula_reduced": "Li(WO3)2",
"formula_anonymous": "AB2C6",
"energy": -154.46256087,
"energy_per_atom": -8.581253381666667,
"energy_above_hull": null,
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"energy_uncorrected": -128.46656087,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:07.525000Z",
"spacegroup": 71
},
{
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