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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12172",
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"results": [
{
"id": "mp-775323",
"created_at": "2022-09-04T14:48:15.975010Z",
"structure_string": "Li4 Mn3 Cu1 Ni2 P6 O24\n1.0\n8.365370 0.000000 0.000000\n3.655120 7.523993 0.000000\n3.884698 2.252419 7.319293\nLi Mn Cu Ni P O\n4 3 1 2 6 24\ndirect\n0.853616 0.256026 0.635424 Li\n0.151553 0.759763 0.343258 Li\n0.770256 0.348407 0.143234 Li\n0.339031 0.147363 0.771708 Li\n0.853719 0.856697 0.855708 Mn\n0.645269 0.644564 0.643194 Mn\n0.349683 0.345043 0.346027 Mn\n0.155097 0.148972 0.160947 Cu\n0.999859 0.993819 0.007941 Ni\n0.498679 0.503420 0.495646 Ni\n0.252253 0.929451 0.564053 P\n0.942844 0.560912 0.245203 P\n0.556029 0.250074 0.941885 P\n0.455637 0.750568 0.044318 P\n0.039908 0.450235 0.746602 P\n0.753891 0.059257 0.452676 P\n0.689494 0.894023 0.505324 O\n0.497377 0.673730 0.894636 O\n0.089025 0.922258 0.755077 O\n0.889989 0.476384 0.670963 O\n0.192612 0.946959 0.412272 O\n0.412892 0.737985 0.582060 O\n0.922065 0.755886 0.103139 O\n0.751896 0.556657 0.408871 O\n0.609774 0.830240 0.000907 O\n0.577736 0.392314 0.745751 O\n0.257294 0.905238 0.060149 O\n0.981863 0.612137 0.817176 O\n0.975998 0.402091 0.176143 O\n0.758649 0.099829 0.916923 O\n0.436439 0.607192 0.239883 O\n0.392831 0.186334 0.977009 O\n0.239855 0.438298 0.599468 O\n0.055532 0.255910 0.893948 O\n0.600437 0.254091 0.422290 O\n0.817636 0.048716 0.598836 O\n0.098755 0.528474 0.312167 O\n0.912525 0.064414 0.257584 O\n0.533822 0.314621 0.093017 O\n0.311177 0.091643 0.535581 O\n",
"nsites": 40,
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"elements": [
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"Ni",
"P",
"O"
],
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"density_atomic": 0.0868275048848807,
"volume": 460.6835132834183,
"volume_molar": 6.935752407010186,
"formula_full": "Li4 Mn3 Cu1 Ni2 P6 O24",
"formula_reduced": "Li4Mn3CuNi2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -295.20384454000003,
"energy_per_atom": -7.3800961135000005,
"energy_above_hull": null,
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"energy_uncorrected": -268.62984454,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:47.714000Z",
"spacegroup": 1
},
{
"id": "mp-33537",
"created_at": "2022-09-04T14:48:15.993014Z",
"structure_string": "Fe4 Mo2 O8\n1.0\n5.388597 -0.070825 3.043685\n1.729424 5.104025 3.043685\n0.000000 0.000000 6.087371\nFe Mo O\n4 2 8\ndirect\n0.007531 0.007531 0.992469 Fe\n0.242469 0.242469 0.257531 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.376356 0.376356 0.379337 O\n0.376356 0.376356 0.867951 O\n0.379617 0.868633 0.375875 O\n0.868633 0.379617 0.375875 O\n0.381367 0.870383 0.874125 O\n0.870383 0.381367 0.874125 O\n0.873644 0.873644 0.382049 O\n0.873644 0.873644 0.870663 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"Mo",
"O"
],
"chemical_system": "Fe-Mo-O",
"density": 5.364199144760843,
"density_atomic": 0.08324917507613175,
"volume": 168.1698345622877,
"volume_molar": 7.233874395142925,
"formula_full": "Fe4 Mo2 O8",
"formula_reduced": "Fe2MoO4",
"formula_anonymous": "AB2C4",
"energy": -118.04118559,
"energy_per_atom": -8.431513256428572,
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"energy_uncorrected": -97.11718559,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 24.0000786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:03.873000Z",
"spacegroup": 74
},
{
"id": "mp-752651",
"created_at": "2022-09-04T14:48:15.976901Z",
"structure_string": "Li4 Ti2 Nb3 Cu3 O16\n1.0\n3.021980 5.355613 0.000000\n-3.021980 5.355613 0.000000\n0.000000 0.667561 9.856882\nLi Ti Nb Cu O\n4 2 3 3 16\ndirect\n0.667084 0.667084 0.912162 Li\n0.005269 0.005269 0.999865 Li\n0.025648 0.025648 0.478612 Li\n0.337456 0.337456 0.394872 Li\n0.636531 0.636531 0.472707 Ti\n0.324505 0.324505 0.008940 Ti\n0.823715 0.823715 0.228590 Nb\n0.659054 0.160261 0.717962 Nb\n0.160261 0.659054 0.717962 Nb\n0.829423 0.338045 0.204216 Cu\n0.338045 0.829423 0.204216 Cu\n0.171374 0.171374 0.706533 Cu\n0.811500 0.336736 0.587304 O\n0.521860 0.521860 0.347196 O\n0.671995 0.671995 0.112581 O\n0.997504 0.997504 0.292063 O\n0.998527 0.998527 0.809609 O\n0.336736 0.811500 0.587304 O\n0.967615 0.542157 0.359480 O\n0.542157 0.967615 0.359480 O\n0.165836 0.165836 0.086755 O\n0.844903 0.844903 0.609548 O\n0.501476 0.041701 0.848671 O\n0.041701 0.501476 0.848671 O\n0.346267 0.346267 0.602883 O\n0.643492 0.147096 0.090118 O\n0.484315 0.484315 0.829443 O\n0.147096 0.643492 0.090118 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Nb",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Nb-O-Ti",
"density": 4.417814157040545,
"density_atomic": 0.08775819968419246,
"volume": 319.0585050828422,
"volume_molar": 6.862197243871612,
"formula_full": "Li4 Ti2 Nb3 Cu3 O16",
"formula_reduced": "Li4Ti2Nb3Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -215.40606878,
"energy_per_atom": -7.693073885,
"energy_above_hull": null,
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"energy_uncorrected": -204.41406878,
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"updated_at": "2021-11-28T01:38:48.718000Z",
"spacegroup": 8
},
{
"id": "mp-1193610",
"created_at": "2022-09-04T14:48:15.985302Z",
"structure_string": "Cs2 Tl2 S4 O20\n1.0\n7.614192 4.742830 0.000000\n-7.614192 4.742830 0.000000\n0.000000 2.157026 6.972124\nCs Tl S O\n2 2 4 20\ndirect\n0.387460 0.612540 0.250000 Cs\n0.612540 0.387460 0.750000 Cs\n0.808101 0.191899 0.250000 Tl\n0.191899 0.808101 0.750000 Tl\n0.896307 0.609292 0.188703 S\n0.390708 0.103693 0.311297 S\n0.103693 0.390708 0.811297 S\n0.609292 0.896307 0.688703 S\n0.782716 0.584774 0.059112 O\n0.415226 0.217284 0.440888 O\n0.217284 0.415226 0.940888 O\n0.584774 0.782716 0.559112 O\n0.080554 0.680604 0.078502 O\n0.319396 0.919446 0.421498 O\n0.919446 0.319396 0.921498 O\n0.680604 0.080554 0.578502 O\n0.878111 0.715789 0.316376 O\n0.284211 0.121889 0.183624 O\n0.121889 0.284211 0.683624 O\n0.715789 0.878111 0.816376 O\n0.851242 0.439163 0.325324 O\n0.560837 0.148758 0.174676 O\n0.148758 0.560837 0.674676 O\n0.439163 0.851242 0.825324 O\n0.036989 0.198655 0.339882 O\n0.801345 0.963011 0.160118 O\n0.963011 0.801345 0.660118 O\n0.198655 0.036989 0.839882 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"S",
"O"
],
"chemical_system": "Cs-O-S-Tl",
"density": 3.7025837082029764,
"density_atomic": 0.055603425961050515,
"volume": 503.56609356433614,
"volume_molar": 10.83052106217058,
"formula_full": "Cs2 Tl2 S4 O20",
"formula_reduced": "CsTl(SO5)2",
"formula_anonymous": "ABC2D10",
"energy": -158.03422083,
"energy_per_atom": -5.644079315357144,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:45.836000Z",
"spacegroup": 15
},
{
"id": "mp-753453",
"created_at": "2022-09-04T14:48:15.988553Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n7.418748 2.567263 0.000000\n-7.418748 2.567263 0.000000\n0.000000 1.743266 4.846568\nLi Ti Co O\n4 2 4 10\ndirect\n0.099728 0.900272 0.000000 Li\n0.499931 0.500069 0.000000 Li\n0.599624 0.400376 0.500000 Li\n0.795973 0.204027 0.500000 Li\n0.690768 0.309232 0.000000 Ti\n0.996424 0.003576 0.500000 Ti\n0.301083 0.698917 0.000000 Co\n0.199324 0.800676 0.500000 Co\n0.399830 0.600170 0.500000 Co\n0.903076 0.096924 0.000000 Co\n0.146971 0.332802 0.257307 O\n0.039103 0.446848 0.759386 O\n0.355126 0.152432 0.247147 O\n0.553152 0.960897 0.240614 O\n0.667198 0.853029 0.742693 O\n0.234419 0.235506 0.729257 O\n0.465578 0.064351 0.770192 O\n0.764494 0.765581 0.270743 O\n0.935649 0.534422 0.229808 O\n0.847568 0.644874 0.752853 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.670240238444527,
"density_atomic": 0.10833398247536741,
"volume": 184.6142783918013,
"volume_molar": 5.558865853906269,
"formula_full": "Li4 Ti2 Co4 O10",
"formula_reduced": "Li2TiCo2O5",
"formula_anonymous": "AB2C2D5",
"energy": -145.56788169,
"energy_per_atom": -7.2783940845,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:51.119000Z",
"spacegroup": 5
},
{
"id": "mp-1221204",
"created_at": "2022-09-04T14:48:16.003064Z",
"structure_string": "Na4 Mg12 Si16 H4 O48\n1.0\n0.018426 0.000000 5.334723\n9.689324 0.000000 -2.083988\n0.000000 18.167800 0.000000\nNa Mg Si H O\n4 12 16 4 48\ndirect\n0.046468 0.264054 0.249636 Na\n0.953532 0.735946 0.749636 Na\n0.478404 0.743216 0.978911 Na\n0.521596 0.256784 0.478911 Na\n0.985172 0.750324 0.067466 Mg\n0.014828 0.249676 0.567466 Mg\n0.015692 0.249938 0.929815 Mg\n0.984308 0.750062 0.429815 Mg\n0.985194 0.750751 0.248427 Mg\n0.014806 0.249249 0.748427 Mg\n0.484983 0.749927 0.158225 Mg\n0.515017 0.250073 0.658225 Mg\n0.514745 0.249176 0.835998 Mg\n0.485255 0.750824 0.335998 Mg\n0.515453 0.247182 0.005519 Mg\n0.484547 0.752818 0.505519 Mg\n0.290244 0.528501 0.664990 Si\n0.709756 0.471499 0.164990 Si\n0.708457 0.474036 0.334056 Si\n0.291543 0.525964 0.834056 Si\n0.762450 0.040186 0.079497 Si\n0.237550 0.959814 0.579497 Si\n0.232008 0.963385 0.921543 Si\n0.767992 0.036615 0.421543 Si\n0.793966 0.543590 0.581996 Si\n0.206034 0.456410 0.081996 Si\n0.203375 0.462261 0.420688 Si\n0.796625 0.537739 0.920688 Si\n0.255103 0.028767 0.163642 Si\n0.744897 0.971233 0.663642 Si\n0.739553 0.973696 0.834743 Si\n0.260447 0.026304 0.334743 Si\n0.243353 0.546551 0.248889 H\n0.756647 0.453449 0.748889 H\n0.734292 0.956833 0.249536 H\n0.265708 0.043167 0.749536 H\n0.691298 0.856731 0.249608 O\n0.308702 0.143269 0.749608 O\n0.223597 0.361951 0.662559 O\n0.776403 0.638049 0.162559 O\n0.775633 0.640752 0.337113 O\n0.224367 0.359248 0.837113 O\n0.195567 0.862327 0.162534 O\n0.804433 0.137673 0.662534 O\n0.805461 0.140427 0.836901 O\n0.194539 0.859573 0.336901 O\n0.705965 0.873642 0.079681 O\n0.294035 0.126358 0.579681 O\n0.299520 0.133685 0.923199 O\n0.700480 0.866315 0.423199 O\n0.295352 0.087317 0.249532 O\n0.704648 0.912683 0.749532 O\n0.738330 0.376792 0.579708 O\n0.261670 0.623208 0.079708 O\n0.268879 0.632440 0.423945 O\n0.731121 0.367560 0.923945 O\n0.017613 0.097296 0.134000 O\n0.982387 0.902703 0.634000 O\n0.980717 0.910161 0.865365 O\n0.019283 0.089839 0.365365 O\n0.255937 0.585064 0.750060 O\n0.744063 0.414936 0.250060 O\n0.719740 0.353661 0.749747 O\n0.280260 0.646339 0.249747 O\n0.518087 0.099773 0.119233 O\n0.481913 0.900227 0.619233 O\n0.471747 0.909477 0.877652 O\n0.528253 0.090523 0.377652 O\n0.593121 0.591785 0.644689 O\n0.406879 0.408215 0.144689 O\n0.408779 0.413815 0.359077 O\n0.591221 0.586185 0.859077 O\n0.756022 0.634962 0.510198 O\n0.243978 0.365038 0.010198 O\n0.218618 0.384033 0.495881 O\n0.781382 0.615967 0.995881 O\n0.092256 0.600709 0.616232 O\n0.907744 0.399291 0.116232 O\n0.913840 0.408224 0.382167 O\n0.086160 0.591776 0.882167 O\n0.786056 0.128867 0.004085 O\n0.213944 0.871133 0.504085 O\n0.192362 0.888537 0.998855 O\n0.807638 0.111463 0.498855 O\n",
"nsites": 84,
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"elements": [
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"Mg",
"Si",
"H",
"O"
],
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"density": 2.83590210478135,
"density_atomic": 0.08938179717440062,
"volume": 939.7886667695915,
"volume_molar": 6.737547185641922,
"formula_full": "Na4 Mg12 Si16 H4 O48",
"formula_reduced": "NaMg3Si4HO12",
"formula_anonymous": "ABC3D4E12",
"energy": -617.0989789,
"energy_per_atom": -7.346416415476191,
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"updated_at": "2021-11-28T01:38:46.049000Z",
"spacegroup": 4
},
{
"id": "mp-1027816",
"created_at": "2022-09-04T14:48:16.010855Z",
"structure_string": "Mg14 Cu1 Sn1\n1.0\n6.265692 0.000000 -0.000000\n-3.132846 5.426248 -0.000000\n-0.000000 -0.000000 10.327136\nMg Cu Sn\n14 1 1\ndirect\n0.163782 0.831891 0.125000 Mg\n0.167560 0.833779 0.625000 Mg\n0.668109 0.336218 0.125000 Mg\n0.666221 0.332440 0.625000 Mg\n0.668109 0.831891 0.125000 Mg\n0.666221 0.833779 0.625000 Mg\n0.330852 0.169148 0.364936 Mg\n0.330852 0.169148 0.885064 Mg\n0.330852 0.661705 0.364936 Mg\n0.330852 0.661705 0.885064 Mg\n0.838295 0.169148 0.364936 Mg\n0.838295 0.169148 0.885064 Mg\n0.833333 0.666667 0.373198 Mg\n0.833333 0.666667 0.876802 Mg\n0.166667 0.333333 0.125000 Cu\n0.166667 0.333333 0.625000 Sn\n",
"nsites": 16,
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"elements": [
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"Sn"
],
"chemical_system": "Cu-Mg-Sn",
"density": 2.4712030127361433,
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"volume": 351.11434869672337,
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"formula_full": "Mg14 Cu1 Sn1",
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"formula_anonymous": "ABC14",
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"updated_at": "2021-11-28T01:38:52.851000Z",
"spacegroup": 187
},
{
"id": "mp-756121",
"created_at": "2022-09-04T14:48:16.013829Z",
"structure_string": "Li2 V3 Co1 O8\n1.0\n2.001182 6.077229 0.000000\n-2.001182 6.077229 0.000000\n0.000000 1.885461 6.249535\nLi V Co O\n2 3 1 8\ndirect\n0.939826 0.939826 0.345946 Li\n0.060214 0.060214 0.637158 Li\n0.607860 0.607860 0.297649 V\n0.388705 0.388705 0.722174 V\n0.708850 0.708850 0.711871 V\n0.289451 0.289451 0.301417 Co\n0.878919 0.878919 0.670886 O\n0.758567 0.758567 0.363177 O\n0.655327 0.655327 0.988600 O\n0.559800 0.559800 0.640287 O\n0.452042 0.452042 0.352759 O\n0.355193 0.355193 0.990226 O\n0.233678 0.233678 0.661711 O\n0.111568 0.111568 0.316140 O\n",
"nsites": 14,
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"elements": [
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"V",
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],
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"formula_full": "Li2 V3 Co1 O8",
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"energy": -108.64336091,
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"spacegroup": 8
},
{
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