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{
"id": "mp-18440",
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{
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"structure_string": "Li4 Fe2 Cl8\n1.0\n-3.692137 3.715065 5.158377\n3.692137 -3.715065 5.158377\n3.692137 3.715065 -5.158377\nLi Fe Cl\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.119572 0.869572 0.250000 Li\n0.880428 0.130428 0.750000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.252835 0.733163 0.980328 Cl\n0.252835 0.272507 0.519672 Cl\n0.246717 0.735338 0.511379 Cl\n0.723959 0.735338 0.988621 Cl\n0.747165 0.266837 0.019672 Cl\n0.747165 0.727493 0.480328 Cl\n0.753283 0.264662 0.488621 Cl\n0.276041 0.264662 0.011379 Cl\n",
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{
"id": "mp-1186705",
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"structure_string": "Pr3 Dy1\n1.0\n5.192976 0.000000 0.000000\n0.000000 5.192976 0.000000\n0.000000 0.000000 5.192976\nPr Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Dy\n",
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},
{
"id": "mp-1183327",
"created_at": "2022-09-04T14:46:28.183305Z",
"structure_string": "Ba2 Tc2 O5\n1.0\n3.973739 0.000000 0.000000\n0.000000 3.973739 0.000000\n0.000000 0.000000 8.536549\nBa Tc O\n2 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.241306 Tc\n0.500000 0.500000 0.758694 Tc\n0.500000 0.000000 0.235999 O\n0.500000 0.000000 0.764001 O\n0.000000 0.500000 0.235999 O\n0.000000 0.500000 0.764001 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Na16 Fe8 O20\n1.0\n5.772726 0.000000 0.000000\n0.000000 9.254283 0.000000\n0.000000 6.149099 11.597177\nNa Fe O\n16 8 20\ndirect\n0.926746 0.194470 0.967099 Na\n0.426746 0.805530 0.532901 Na\n0.114216 0.606292 0.878001 Na\n0.573254 0.194470 0.467099 Na\n0.410682 0.297623 0.037817 Na\n0.910682 0.702377 0.462183 Na\n0.589318 0.702377 0.962183 Na\n0.089318 0.297623 0.537817 Na\n0.619439 0.870324 0.133166 Na\n0.119439 0.129676 0.366834 Na\n0.380561 0.129676 0.866834 Na\n0.880561 0.870324 0.633166 Na\n0.385784 0.606292 0.378001 Na\n0.885784 0.393708 0.121999 Na\n0.614216 0.393708 0.621999 Na\n0.073254 0.805530 0.032901 Na\n0.658053 0.044109 0.296648 Fe\n0.341947 0.955891 0.703352 Fe\n0.841947 0.044109 0.796648 Fe\n0.614592 0.542598 0.800518 Fe\n0.114592 0.457402 0.699482 Fe\n0.385408 0.457402 0.199482 Fe\n0.885408 0.542598 0.300518 Fe\n0.158053 0.955891 0.203352 Fe\n0.933336 0.112092 0.200327 O\n0.329463 0.419494 0.823277 O\n0.170537 0.419494 0.323277 O\n0.670537 0.580506 0.176723 O\n0.259728 0.031376 0.053040 O\n0.759728 0.968624 0.446960 O\n0.740272 0.968624 0.946960 O\n0.240272 0.031376 0.553040 O\n0.761368 0.446619 0.942651 O\n0.261368 0.553381 0.557349 O\n0.238632 0.553381 0.057349 O\n0.738632 0.446619 0.442651 O\n0.981278 0.758979 0.261201 O\n0.829463 0.580506 0.676723 O\n0.481278 0.241021 0.238799 O\n0.018722 0.241021 0.738799 O\n0.433336 0.887908 0.299673 O\n0.066664 0.887908 0.799673 O\n0.566664 0.112092 0.700327 O\n0.518722 0.758979 0.761201 O\n",
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"formula_full": "Na16 Fe8 O20",
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{
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"structure_string": "Mn3 Nb3 Ge3\n1.0\n3.291149 -5.700437 0.000000\n3.291149 5.700437 0.000000\n0.000000 0.000000 3.645697\nMn Nb Ge\n3 3 3\ndirect\n0.000000 0.749230 0.000000 Mn\n0.250770 0.250770 0.000000 Mn\n0.749230 0.000000 0.000000 Mn\n0.000000 0.416934 0.500000 Nb\n0.583066 0.583066 0.500000 Nb\n0.416934 0.000000 0.500000 Nb\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n",
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{
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{
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"structure_string": "K4 Rb4 Mn4 V8 O28\n1.0\n8.700949 0.000000 0.000000\n0.000000 8.700949 0.000000\n0.000000 0.000000 11.785426\nK Rb Mn V O\n4 4 4 8 28\ndirect\n0.180911 0.819089 0.000000 K\n0.819089 0.180911 0.000000 K\n0.680911 0.680911 0.500000 K\n0.319089 0.319089 0.500000 K\n0.353256 0.353256 0.000000 Rb\n0.646744 0.646744 0.000000 Rb\n0.146744 0.853256 0.500000 Rb\n0.853256 0.146744 0.500000 Rb\n0.000000 0.500000 0.250000 Mn\n0.000000 0.500000 0.750000 Mn\n0.500000 0.000000 0.250000 Mn\n0.500000 0.000000 0.750000 Mn\n0.139944 0.139944 0.211602 V\n0.860056 0.860056 0.788398 V\n0.860056 0.860056 0.211602 V\n0.360056 0.639944 0.711602 V\n0.360056 0.639944 0.288398 V\n0.139944 0.139944 0.788398 V\n0.639944 0.360056 0.288398 V\n0.639944 0.360056 0.711602 V\n0.000000 0.000000 0.156711 O\n0.000000 0.000000 0.843289 O\n0.500000 0.500000 0.656711 O\n0.500000 0.500000 0.343289 O\n0.087127 0.318588 0.157467 O\n0.912873 0.681412 0.842533 O\n0.912873 0.681412 0.157467 O\n0.181412 0.587127 0.657467 O\n0.412873 0.818588 0.342533 O\n0.087127 0.318588 0.842533 O\n0.818588 0.412873 0.342533 O\n0.587127 0.181412 0.657467 O\n0.818588 0.412873 0.657467 O\n0.587127 0.181412 0.342533 O\n0.181412 0.587127 0.342533 O\n0.412873 0.818588 0.657467 O\n0.318588 0.087127 0.842533 O\n0.681412 0.912873 0.157467 O\n0.681412 0.912873 0.842533 O\n0.318588 0.087127 0.157467 O\n0.142235 0.142235 0.354320 O\n0.857765 0.857765 0.645680 O\n0.857765 0.857765 0.354320 O\n0.357765 0.642235 0.854320 O\n0.357765 0.642235 0.145680 O\n0.142235 0.142235 0.645680 O\n0.642235 0.357765 0.145680 O\n0.642235 0.357765 0.854320 O\n",
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{
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{
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"structure_string": "Mn2 Pd1 N4 O8\n1.0\n4.982279 0.187587 1.419540\n1.773829 6.774387 2.183998\n0.781007 -0.469223 7.091839\nMn Pd N O\n2 1 4 8\ndirect\n0.048634 0.646471 0.635467 Mn\n0.969326 0.004102 0.020957 Mn\n0.508976 0.326369 0.326740 Pd\n0.644421 0.570688 0.284375 N\n0.402843 0.425078 0.060113 N\n0.612989 0.227174 0.595041 N\n0.372352 0.083629 0.367914 N\n0.135901 0.794292 0.118479 O\n0.357371 0.654116 0.630096 O\n0.909203 0.180321 0.160810 O\n0.860113 0.587596 0.865038 O\n0.880840 0.857162 0.539917 O\n0.158540 0.060707 0.790608 O\n0.659657 0.996447 0.027130 O\n0.109032 0.472149 0.493015 O\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.34137921,
"band_gap": 0.4965000000000001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:40.328000Z",
"spacegroup": 2
},
{
"id": "mp-573024",
"created_at": "2022-09-04T14:46:28.212763Z",
"structure_string": "Na2 Cu5 Si4 O14\n1.0\n5.829026 0.067828 0.232706\n2.638031 6.617791 3.475023\n0.110928 0.059551 8.113283\nNa Cu Si O\n2 5 4 14\ndirect\n0.231672 0.631432 0.058989 Na\n0.768328 0.368568 0.941011 Na\n0.814549 0.064644 0.774227 Cu\n0.500000 0.500000 0.500000 Cu\n0.185451 0.935356 0.225773 Cu\n0.416842 0.895523 0.680540 Cu\n0.583158 0.104477 0.319460 Cu\n0.691120 0.713385 0.090904 Si\n0.985683 0.261041 0.364663 Si\n0.014317 0.738959 0.635337 Si\n0.308880 0.286615 0.909096 Si\n0.196412 0.110089 0.970753 O\n0.063763 0.504445 0.794316 O\n0.091400 0.858352 0.733419 O\n0.908601 0.141648 0.266581 O\n0.280465 0.143967 0.448720 O\n0.422947 0.304221 0.077242 O\n0.936237 0.495555 0.205684 O\n0.803588 0.889911 0.029247 O\n0.719535 0.856033 0.551280 O\n0.807140 0.279114 0.524998 O\n0.485782 0.705208 0.243014 O\n0.514218 0.294792 0.756986 O\n0.192860 0.720886 0.475002 O\n0.577053 0.695779 0.922758 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Na",
"Cu",
"Si",
"O"
],
"chemical_system": "Cu-Na-O-Si",
"density": 3.747345126710283,
"density_atomic": 0.08059160426730562,
"volume": 310.20601000918396,
"volume_molar": 7.4724170274930986,
"formula_full": "Na2 Cu5 Si4 O14",
"formula_reduced": "Na2Cu5(Si2O7)2",
"formula_anonymous": "A2B4C5D14",
"energy": -167.96508907,
"energy_per_atom": -6.7186035628,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -158.34708907,
"band_gap": 0.4584999999999999,
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"total_magnetization": 2.9998029,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.490000Z",
"spacegroup": 2
},
{
"id": "mp-1079130",
"created_at": "2022-09-04T14:46:28.213627Z",
"structure_string": "Ba4 Zn2 Bi4\n1.0\n-3.616920 3.705006 7.285671\n3.616920 -3.705006 7.285671\n3.616920 3.705006 -7.285671\nBa Zn Bi\n4 2 4\ndirect\n0.073489 0.865205 0.208283 Ba\n0.926511 0.134795 0.791717 Ba\n0.343078 0.634795 0.708283 Ba\n0.656922 0.365205 0.291717 Ba\n0.500000 0.750000 0.250000 Zn\n0.500000 0.250000 0.750000 Zn\n0.823127 0.613271 0.209856 Bi\n0.176873 0.386729 0.790144 Bi\n0.596584 0.886729 0.709856 Bi\n0.403416 0.113271 0.290144 Bi\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Zn",
"Bi"
],
"chemical_system": "Ba-Bi-Zn",
"density": 6.446211771196163,
"density_atomic": 0.02560605265186104,
"volume": 390.53266569274206,
"volume_molar": 23.518426841797154,
"formula_full": "Ba4 Zn2 Bi4",
"formula_reduced": "Ba2ZnBi2",
"formula_anonymous": "AB2C2",
"energy": -33.1639885,
"energy_per_atom": -3.31639885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.1639885,
"band_gap": 0.0823999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.63e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.805000Z",
"spacegroup": 72
}
]
}