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{
"id": "mp-1043414",
"created_at": "2022-09-04T14:47:15.689856Z",
"structure_string": "Mg2 Ti4 P4 O20\n1.0\n0.000000 5.685178 8.248351\n3.596656 0.000000 8.248351\n3.596656 5.685178 0.000000\nMg Ti P O\n2 4 4 20\ndirect\n0.504099 0.995901 0.995901 Mg\n0.254099 0.745901 0.745901 Mg\n0.880104 0.382736 0.383848 Ti\n0.353312 0.383848 0.382736 Ti\n0.867264 0.369896 0.896688 Ti\n0.866152 0.896688 0.369896 Ti\n0.034126 0.548713 0.962826 P\n0.701287 0.215874 0.795665 P\n0.454335 0.962826 0.548713 P\n0.287174 0.795665 0.215874 P\n0.587083 0.720981 0.445020 O\n0.660929 0.177162 0.334789 O\n0.304063 0.667630 0.415380 O\n0.804980 0.003084 0.662917 O\n0.215108 0.085221 0.757198 O\n0.429438 0.096425 0.350371 O\n0.072838 0.589071 0.422879 O\n0.827121 0.334789 0.177162 O\n0.915211 0.422879 0.589071 O\n0.164779 0.034892 0.307527 O\n0.246916 0.445020 0.720981 O\n0.492802 0.307527 0.034892 O\n0.942473 0.757198 0.085221 O\n0.153575 0.820562 0.126233 O\n0.123767 0.350371 0.096425 O\n0.899629 0.126233 0.820562 O\n0.834620 0.637073 0.945937 O\n0.612927 0.415380 0.667630 O\n0.529019 0.662917 0.003084 O\n0.582370 0.945937 0.637073 O\n",
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],
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"formula_full": "Mg2 Ti4 P4 O20",
"formula_reduced": "MgTi2(PO5)2",
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"updated_at": "2021-11-28T01:38:02.192000Z",
"spacegroup": 43
},
{
"id": "mp-768670",
"created_at": "2022-09-04T14:47:15.695500Z",
"structure_string": "K6 Mg2 P2 C2 O14\n1.0\n6.929061 0.000000 0.000000\n0.000000 5.652478 0.000000\n0.000000 0.052632 9.623983\nK Mg P C O\n6 2 2 2 14\ndirect\n0.250000 0.760715 0.926201 K\n0.012951 0.259393 0.719573 K\n0.487049 0.259393 0.719573 K\n0.512951 0.740607 0.280427 K\n0.987049 0.740607 0.280427 K\n0.750000 0.239285 0.073799 K\n0.750000 0.770139 0.641714 Mg\n0.250000 0.229861 0.358286 Mg\n0.250000 0.726657 0.574139 P\n0.750000 0.273343 0.425861 P\n0.750000 0.742694 0.911030 C\n0.250000 0.257306 0.088970 C\n0.250000 0.262831 0.954230 O\n0.750000 0.943365 0.842871 O\n0.750000 0.548924 0.837762 O\n0.066867 0.758187 0.666421 O\n0.433133 0.758187 0.666421 O\n0.250000 0.471956 0.511694 O\n0.750000 0.088665 0.545963 O\n0.250000 0.911335 0.454037 O\n0.750000 0.528044 0.488306 O\n0.566867 0.241813 0.333579 O\n0.933133 0.241813 0.333579 O\n0.250000 0.451076 0.162238 O\n0.250000 0.056635 0.157129 O\n0.750000 0.737169 0.045770 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "C-K-Mg-O-P",
"density": 2.613082242450257,
"density_atomic": 0.06897714828616573,
"volume": 376.93642961483,
"volume_molar": 8.73063167966284,
"formula_full": "K6 Mg2 P2 C2 O14",
"formula_reduced": "K3MgPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -174.55364719,
"energy_per_atom": -6.713601815,
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"energy_uncorrected": -164.93564719,
"band_gap": 4.4383,
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"updated_at": "2021-11-28T01:38:01.423000Z",
"spacegroup": 11
},
{
"id": "mp-1222595",
"created_at": "2022-09-04T14:47:15.709519Z",
"structure_string": "Li6 Ti8 O16\n1.0\n9.653669 0.000000 0.000000\n0.000000 5.089824 0.000000\n0.000000 0.051455 5.722449\nLi Ti O\n6 8 16\ndirect\n0.110760 0.436549 0.619430 Li\n0.610760 0.563451 0.380570 Li\n0.109121 0.924717 0.373858 Li\n0.609121 0.075283 0.626142 Li\n0.885198 0.575267 0.880872 Li\n0.385198 0.424733 0.119128 Li\n0.619454 0.613805 0.878415 Ti\n0.119454 0.386195 0.121585 Ti\n0.379321 0.905456 0.364428 Ti\n0.879321 0.094544 0.635572 Ti\n0.371086 0.390327 0.632111 Ti\n0.871086 0.609673 0.367889 Ti\n0.629086 0.084671 0.128988 Ti\n0.129086 0.915329 0.871012 Ti\n0.743718 0.929749 0.856964 O\n0.243718 0.070251 0.143036 O\n0.257551 0.562445 0.375283 O\n0.757551 0.437555 0.624717 O\n0.248339 0.070550 0.626312 O\n0.748339 0.929450 0.373688 O\n0.740871 0.448547 0.126431 O\n0.240871 0.551453 0.873569 O\n0.509231 0.268114 0.877458 O\n0.009231 0.731886 0.122542 O\n0.496919 0.242219 0.379563 O\n0.996919 0.757781 0.620437 O\n0.494007 0.732388 0.616256 O\n0.994007 0.267612 0.383744 O\n0.502338 0.752300 0.125780 O\n0.002338 0.247700 0.874220 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 4.019262121979009,
"density_atomic": 0.1066950213890181,
"volume": 281.17525644067064,
"volume_molar": 5.6442565750493845,
"formula_full": "Li6 Ti8 O16",
"formula_reduced": "Li3Ti4O8",
"formula_anonymous": "A3B4C8",
"energy": -244.93570253,
"energy_per_atom": -8.164523417666667,
"energy_above_hull": null,
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"energy_uncorrected": -233.94370253,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.322000Z",
"spacegroup": 4
},
{
"id": "mp-1043320",
"created_at": "2022-09-04T14:47:15.720070Z",
"structure_string": "Cu3 Ni4 O12\n1.0\n-3.639677 3.639677 3.639677\n3.639677 -3.639677 3.639677\n3.639677 3.639677 -3.639677\nCu Ni O\n3 4 12\ndirect\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.319264 0.145149 0.825885 O\n0.680736 0.854851 0.174115 O\n0.680736 0.506621 0.825885 O\n0.493379 0.174115 0.319264 O\n0.174115 0.319264 0.493379 O\n0.825885 0.319264 0.145149 O\n0.854851 0.174115 0.680736 O\n0.825885 0.680736 0.506621 O\n0.319264 0.493379 0.174115 O\n0.506621 0.825885 0.680736 O\n0.174115 0.680736 0.854851 O\n0.145149 0.825885 0.319264 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Cu-Ni-O",
"density": 5.31582032732357,
"density_atomic": 0.09851561590173621,
"volume": 192.8628251073559,
"volume_molar": 6.112879369303996,
"formula_full": "Cu3 Ni4 O12",
"formula_reduced": "Cu3(NiO3)4",
"formula_anonymous": "A3B4C12",
"energy": -108.59185527,
"energy_per_atom": -5.71536080368421,
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"energy_uncorrected": -90.18385527,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:03.188000Z",
"spacegroup": 204
},
{
"id": "mp-1220133",
"created_at": "2022-09-04T14:47:15.835946Z",
"structure_string": "Nd1 Zr3 Mn8\n1.0\n-2.442712 -4.441999 0.003364\n-2.442712 4.441999 -0.003364\n0.000000 0.006412 -8.390554\nNd Zr Mn\n1 3 8\ndirect\n0.666615 0.333385 0.561201 Nd\n0.334708 0.665292 0.430014 Zr\n0.334635 0.665365 0.063690 Zr\n0.665062 0.334938 0.940511 Zr\n0.998127 0.001873 0.497483 Mn\n0.999174 0.000826 0.001661 Mn\n0.173543 0.336560 0.760901 Mn\n0.172015 0.827985 0.760049 Mn\n0.663440 0.826457 0.760901 Mn\n0.829642 0.666777 0.240548 Mn\n0.829816 0.170184 0.242495 Mn\n0.333223 0.170358 0.240548 Mn\n",
"nsites": 12,
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"elements": [
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"Mn"
],
"chemical_system": "Mn-Nd-Zr",
"density": 7.819352159988165,
"density_atomic": 0.06590375234194677,
"volume": 182.0837141068548,
"volume_molar": 9.137781303792313,
"formula_full": "Nd1 Zr3 Mn8",
"formula_reduced": "NdZr3Mn8",
"formula_anonymous": "AB3C8",
"energy": -103.97460918,
"energy_per_atom": -8.664550765,
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"updated_at": "2021-11-28T01:38:05.218000Z",
"spacegroup": 8
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{
"id": "mp-1208381",
"created_at": "2022-09-04T14:47:15.684381Z",
"structure_string": "Ti8 Ag4 O18\n1.0\n0.000000 -3.746031 0.000000\n-8.369606 1.873016 2.695180\n0.064209 0.000000 -12.201064\nTi Ag O\n8 4 18\ndirect\n0.754835 0.509670 0.335358 Ti\n0.245165 0.490330 0.664642 Ti\n0.198970 0.397940 0.893703 Ti\n0.801030 0.602060 0.106297 Ti\n0.848064 0.696127 0.878264 Ti\n0.151936 0.303873 0.121736 Ti\n0.886685 0.773370 0.636222 Ti\n0.113315 0.226630 0.363778 Ti\n0.561334 0.122668 0.630253 Ag\n0.438666 0.877332 0.369747 Ag\n0.522505 0.045011 0.861596 Ag\n0.477495 0.954989 0.138404 Ag\n0.772915 0.545831 0.704397 O\n0.227085 0.454169 0.295603 O\n0.842057 0.684113 0.262225 O\n0.157943 0.315887 0.737775 O\n0.111772 0.223543 0.954082 O\n0.888228 0.776457 0.045918 O\n0.314631 0.629262 0.863558 O\n0.685369 0.370738 0.136442 O\n0.981789 0.963578 0.620151 O\n0.018211 0.036422 0.379849 O\n0.819567 0.639134 0.476604 O\n0.180433 0.360866 0.523396 O\n0.730032 0.460063 0.921641 O\n0.269968 0.539937 0.078359 O\n0.643209 0.286417 0.352291 O\n0.356791 0.713583 0.647709 O\n0.932122 0.864243 0.824687 O\n0.067878 0.135757 0.175313 O\n",
"nsites": 30,
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"elements": [
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"density": 4.793470190575738,
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"volume": 381.8892938023754,
"volume_molar": 7.665970273383001,
"formula_full": "Ti8 Ag4 O18",
"formula_reduced": "Ti4Ag2O9",
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"energy": -248.56914941000005,
"energy_per_atom": -8.285638313666668,
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"updated_at": "2021-11-28T01:37:58.942000Z",
"spacegroup": 12
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{
"id": "mp-1044567",
"created_at": "2022-09-04T14:47:15.689610Z",
"structure_string": "Ba1 Ca1 Ni4 O8\n1.0\n2.673264 -4.630229 0.000000\n2.673264 4.630229 0.000000\n0.000000 0.000000 7.888345\nBa Ca Ni O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.766387 Ni\n0.666667 0.333333 0.766387 Ni\n0.333333 0.666667 0.233613 Ni\n0.666667 0.333333 0.233613 Ni\n0.334856 0.334856 0.696354 O\n0.665144 0.000000 0.696354 O\n0.000000 0.665144 0.696354 O\n0.665144 0.665144 0.303646 O\n0.000000 0.334856 0.303646 O\n0.334856 0.000000 0.303646 O\n0.333333 0.666667 0.000000 O\n0.666667 0.333333 0.000000 O\n",
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"Ni",
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],
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"density": 4.593274504230262,
"density_atomic": 0.07169152571393549,
"volume": 195.2810999707691,
"volume_molar": 8.400073369940026,
"formula_full": "Ba1 Ca1 Ni4 O8",
"formula_reduced": "BaCa(NiO2)4",
"formula_anonymous": "ABC4D8",
"energy": -87.99005761,
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"updated_at": "2021-11-28T01:38:02.143000Z",
"spacegroup": 162
},
{
"id": "mp-1111407",
"created_at": "2022-09-04T14:47:15.713045Z",
"structure_string": "K1 Na2 Sb1 F6\n1.0\n0.000000 4.685271 4.685271\n4.685271 0.000000 4.685271\n4.685271 4.685271 0.000000\nK Na Sb F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Sb\n0.766985 0.233015 0.233015 F\n0.233015 0.233015 0.766985 F\n0.233015 0.766985 0.766985 F\n0.233015 0.766985 0.233015 F\n0.766985 0.233015 0.766985 F\n0.766985 0.766985 0.233015 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density_atomic": 0.04861450371880918,
"volume": 205.69992975431634,
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"formula_full": "K1 Na2 Sb1 F6",
"formula_reduced": "KNa2SbF6",
"formula_anonymous": "ABC2D6",
"energy": -45.78455612,
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{
"id": "mp-1360674",
"created_at": "2022-09-04T14:47:15.715825Z",
"structure_string": "Ba4 Mg2 Ti4 Cu2 F28\n1.0\n2.660908 7.151138 0.000000\n-2.660908 7.151138 0.000000\n0.000000 0.838066 14.925962\nBa Mg Ti Cu F\n4 2 4 2 28\ndirect\n0.087133 0.272051 0.874558 Ba\n0.272051 0.087133 0.374558 Ba\n0.912867 0.727949 0.125442 Ba\n0.727949 0.912867 0.625442 Ba\n0.450006 0.549994 0.750000 Mg\n0.549994 0.450006 0.250000 Mg\n0.102256 0.142822 0.625484 Ti\n0.897744 0.857178 0.374516 Ti\n0.142822 0.102256 0.125484 Ti\n0.857178 0.897744 0.874516 Ti\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.895498 0.105968 0.163810 F\n0.875119 0.422240 0.046418 F\n0.124881 0.577760 0.953582 F\n0.643799 0.857475 0.896878 F\n0.608085 0.484284 0.867744 F\n0.515716 0.391915 0.632256 F\n0.422240 0.875119 0.546418 F\n0.894032 0.104502 0.336190 F\n0.355973 0.977538 0.724506 F\n0.356201 0.142525 0.103122 F\n0.804842 0.422140 0.707563 F\n0.142525 0.356201 0.603122 F\n0.422140 0.804842 0.207563 F\n0.195158 0.577860 0.292437 F\n0.484284 0.608085 0.367744 F\n0.644027 0.022462 0.275494 F\n0.097416 0.735819 0.482583 F\n0.104502 0.894032 0.836190 F\n0.902584 0.264181 0.517417 F\n0.735819 0.097416 0.982583 F\n0.577760 0.124881 0.453582 F\n0.577860 0.195158 0.792437 F\n0.977538 0.355973 0.224506 F\n0.264181 0.902584 0.017417 F\n0.391915 0.515716 0.132256 F\n0.105968 0.895498 0.663810 F\n0.022462 0.644027 0.775494 F\n0.857475 0.643799 0.396878 F\n",
"nsites": 40,
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"elements": [
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],
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"volume": 568.0379422252072,
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"formula_full": "Ba4 Mg2 Ti4 Cu2 F28",
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"energy": -247.76612472,
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"spacegroup": 15
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{
"id": "mp-1184965",
"created_at": "2022-09-04T14:47:15.716578Z",
"structure_string": "La1 Zn1 O3\n1.0\n3.928100 0.000000 0.000000\n0.000000 3.928100 0.000000\n0.000000 0.000000 3.928100\nLa Zn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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