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{
"id": "mp-760160",
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"structure_string": "Li12 V6 P16 O58\n1.0\n9.768363 0.000000 0.000000\n4.853346 8.507264 0.000000\n0.055670 0.027470 13.980775\nLi V P O\n12 6 16 58\ndirect\n0.238081 0.660205 0.059683 Li\n0.094852 0.665364 0.563057 Li\n0.663274 0.238333 0.559230 Li\n0.663556 0.095269 0.062809 Li\n0.098600 0.233882 0.058734 Li\n0.234515 0.097569 0.559567 Li\n0.332284 0.901893 0.938766 Li\n0.333562 0.764962 0.439311 Li\n0.901485 0.334588 0.438980 Li\n0.765173 0.330479 0.939571 Li\n0.986491 0.960246 0.993266 Li\n0.962571 0.986689 0.493444 Li\n0.567330 0.995476 0.254036 V\n0.438534 0.001287 0.749401 V\n0.994685 0.566704 0.753261 V\n0.003608 0.438456 0.248574 V\n0.437840 0.564252 0.249023 V\n0.561095 0.437617 0.748836 V\n0.223089 0.688520 0.841276 P\n0.087457 0.688862 0.346277 P\n0.687027 0.225254 0.341738 P\n0.337643 0.328808 0.130431 P\n0.329325 0.338015 0.630397 P\n0.689247 0.087145 0.847227 P\n0.780525 0.917246 0.660780 P\n0.088065 0.225103 0.840444 P\n0.917038 0.780332 0.160760 P\n0.224778 0.087413 0.340986 P\n0.313283 0.913498 0.156451 P\n0.665472 0.665955 0.369140 P\n0.665234 0.663671 0.869386 P\n0.314308 0.776018 0.657894 P\n0.913901 0.312053 0.656230 P\n0.775099 0.314331 0.157571 P\n0.225590 0.776278 0.569220 O\n0.257280 0.661778 0.338964 O\n0.012902 0.788250 0.079038 O\n0.082324 0.663012 0.838410 O\n0.379382 0.532446 0.830350 O\n0.327004 0.484810 0.169473 O\n0.531321 0.380848 0.329287 O\n0.772655 0.226960 0.069079 O\n0.664139 0.255131 0.840494 O\n0.184914 0.490336 0.671650 O\n0.086413 0.532878 0.333429 O\n0.485155 0.329030 0.672131 O\n0.336045 0.326768 0.023772 O\n0.333012 0.340465 0.523784 O\n0.489414 0.185587 0.172297 O\n0.095232 0.376907 0.828745 O\n0.189351 0.321519 0.172328 O\n0.660515 0.085152 0.339900 O\n0.802098 0.991218 0.759051 O\n0.788945 0.012719 0.579203 O\n0.772908 0.011200 0.938964 O\n0.532699 0.087593 0.831883 O\n0.322060 0.191791 0.670614 O\n0.747986 0.919261 0.158959 O\n0.377312 0.094499 0.328791 O\n0.079499 0.253743 0.340065 O\n0.991676 0.802431 0.258995 O\n0.014368 0.772411 0.438454 O\n0.001885 0.224840 0.567090 O\n0.918067 0.747885 0.658464 O\n0.620347 0.920627 0.670117 O\n0.256735 0.079518 0.839997 O\n0.671112 0.810201 0.323609 O\n0.468981 0.913387 0.168680 O\n0.224936 0.000673 0.067383 O\n0.225546 0.999151 0.430386 O\n0.203428 0.999540 0.249080 O\n0.339271 0.920681 0.657585 O\n0.810348 0.668571 0.823522 O\n0.917908 0.622203 0.169844 O\n0.513280 0.810531 0.830068 O\n0.667563 0.651967 0.975309 O\n0.659882 0.665079 0.475323 O\n0.509511 0.676607 0.327245 O\n0.912786 0.468004 0.668694 O\n0.811560 0.514019 0.327543 O\n0.335613 0.746292 0.156913 O\n0.206063 0.800157 0.750412 O\n0.221094 0.777135 0.930824 O\n0.471675 0.623238 0.669403 O\n0.672710 0.510946 0.824859 O\n0.620169 0.471548 0.169520 O\n0.918413 0.339839 0.156068 O\n0.000613 0.224260 0.929837 O\n0.001929 0.201768 0.748672 O\n0.746550 0.334703 0.656487 O\n0.777035 0.222767 0.430937 O\n0.797571 0.206939 0.250052 O\n",
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"density": 2.5904839479334503,
"density_atomic": 0.07918535731692002,
"volume": 1161.8309636691101,
"volume_molar": 7.605119133197639,
"formula_full": "Li12 V6 P16 O58",
"formula_reduced": "Li6V3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -695.80371863,
"energy_per_atom": -7.563083898152175,
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"updated_at": "2021-11-28T01:38:15.909000Z",
"spacegroup": 1
},
{
"id": "mp-19170",
"created_at": "2022-09-04T14:47:55.575830Z",
"structure_string": "Pr2 Ni2 O6\n1.0\n4.614575 -2.771442 0.000000\n4.614575 2.771442 0.000000\n2.950091 0.000000 4.502462\nPr Ni O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.750000 0.182183 0.317817 O\n0.317817 0.750000 0.182183 O\n0.182183 0.317817 0.750000 O\n0.250000 0.817817 0.682183 O\n0.817817 0.682183 0.250000 O\n0.682183 0.250000 0.817817 O\n",
"nsites": 10,
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"elements": [
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"Ni",
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],
"chemical_system": "Ni-O-Pr",
"density": 7.14020799549014,
"density_atomic": 0.0868325280051913,
"volume": 115.16421587313626,
"volume_molar": 6.935351185030529,
"formula_full": "Pr2 Ni2 O6",
"formula_reduced": "PrNiO3",
"formula_anonymous": "ABC3",
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"energy_uncorrected": -65.66219894,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:20.542000Z",
"spacegroup": 167
},
{
"id": "mp-1097676",
"created_at": "2022-09-04T14:47:55.581283Z",
"structure_string": "Li2 In1 Ga1\n1.0\n-5.632012 5.699566 7.937797\n5.632012 -5.699566 7.937797\n5.632012 5.699566 -7.937797\nLi In Ga\n2 1 1\ndirect\n0.243624 0.000000 0.243624 Li\n0.756376 0.000000 0.756376 Li\n0.500000 0.000000 0.500000 In\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.32327771740660316,
"density_atomic": 0.003924593256763273,
"volume": 1019.2139002192848,
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"formula_full": "Li2 In1 Ga1",
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"updated_at": "2021-11-28T01:38:21.761000Z",
"spacegroup": 71
},
{
"id": "mp-734398",
"created_at": "2022-09-04T14:47:55.581364Z",
"structure_string": "Ca18 Mn2 P14 O56\n1.0\n12.897066 -5.227786 0.000000\n12.897066 5.227786 0.000000\n10.777999 0.000000 8.803339\nCa Mn P O\n18 2 14 56\ndirect\n0.473872 0.032846 0.008884 Ca\n0.008884 0.473872 0.032846 Ca\n0.032846 0.008884 0.473872 Ca\n0.508884 0.532846 0.973872 Ca\n0.973872 0.508884 0.532846 Ca\n0.532846 0.973872 0.508884 Ca\n0.350897 0.929570 0.917303 Ca\n0.917303 0.350897 0.929570 Ca\n0.929570 0.917303 0.350897 Ca\n0.417303 0.429570 0.850897 Ca\n0.850897 0.417303 0.429570 Ca\n0.429570 0.850897 0.417303 Ca\n0.650936 0.062881 0.091061 Ca\n0.091061 0.650936 0.062881 Ca\n0.062881 0.091061 0.650936 Ca\n0.591061 0.562881 0.150936 Ca\n0.150936 0.591061 0.562881 Ca\n0.562881 0.150936 0.591061 Ca\n0.500530 0.500530 0.500530 Mn\n0.000530 0.000530 0.000530 Mn\n0.255894 0.255894 0.255894 P\n0.755894 0.755894 0.755894 P\n0.682465 0.190512 0.221362 P\n0.221362 0.682465 0.190512 P\n0.190512 0.221362 0.682465 P\n0.721362 0.690512 0.182465 P\n0.182465 0.721362 0.690512 P\n0.690512 0.182465 0.721362 P\n0.820650 0.274593 0.308145 P\n0.308145 0.820650 0.274593 P\n0.274593 0.308145 0.820650 P\n0.808145 0.774593 0.320650 P\n0.320650 0.808145 0.774593 P\n0.774593 0.320650 0.808145 P\n0.610649 0.137007 0.229647 O\n0.229647 0.610649 0.137007 O\n0.137007 0.229647 0.610649 O\n0.729647 0.637007 0.110649 O\n0.110649 0.729647 0.637007 O\n0.637007 0.110649 0.729647 O\n0.624520 0.364614 0.144972 O\n0.144972 0.624520 0.364614 O\n0.364614 0.144972 0.624520 O\n0.644972 0.864614 0.124520 O\n0.124520 0.644972 0.864614 O\n0.864614 0.124520 0.644972 O\n0.659316 0.115799 0.385826 O\n0.385826 0.659316 0.115799 O\n0.115799 0.385826 0.659316 O\n0.885826 0.615799 0.159316 O\n0.159316 0.885826 0.615799 O\n0.615799 0.159316 0.885826 O\n0.861137 0.124474 0.126902 O\n0.126902 0.861137 0.124474 O\n0.124474 0.126902 0.861137 O\n0.626902 0.624474 0.361137 O\n0.361137 0.626902 0.624474 O\n0.624474 0.361137 0.626902 O\n0.911471 0.299937 0.310017 O\n0.310017 0.911471 0.299937 O\n0.299937 0.310017 0.911471 O\n0.810017 0.799937 0.411471 O\n0.411471 0.810017 0.799937 O\n0.799937 0.411471 0.810017 O\n0.855598 0.103264 0.403453 O\n0.403453 0.855598 0.103264 O\n0.103264 0.403453 0.855598 O\n0.903453 0.603264 0.355598 O\n0.355598 0.903453 0.603264 O\n0.603264 0.355598 0.903453 O\n0.863467 0.336818 0.141085 O\n0.141085 0.863467 0.336818 O\n0.336818 0.141085 0.863467 O\n0.641085 0.836818 0.363467 O\n0.363467 0.641085 0.836818 O\n0.836818 0.363467 0.641085 O\n0.643345 0.363292 0.384434 O\n0.384434 0.643345 0.363292 O\n0.363292 0.384434 0.643345 O\n0.884434 0.863292 0.143345 O\n0.143345 0.884434 0.863292 O\n0.863292 0.143345 0.884434 O\n0.296463 0.296463 0.296463 O\n0.796463 0.796463 0.796463 O\n0.223593 0.390877 0.110793 O\n0.110793 0.223593 0.390877 O\n0.390877 0.110793 0.223593 O\n0.610793 0.890877 0.723593 O\n0.723593 0.610793 0.890877 O\n0.890877 0.723593 0.610793 O\n",
"nsites": 90,
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"elements": [
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],
"chemical_system": "Ca-Mn-O-P",
"density": 3.0226887715961057,
"density_atomic": 0.07581521380133764,
"volume": 1187.0968304044022,
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"formula_full": "Ca18 Mn2 P14 O56",
"formula_reduced": "Ca9Mn(PO4)7",
"formula_anonymous": "AB7C9D28",
"energy": -695.46410986,
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"updated_at": "2021-11-28T01:38:16.231000Z",
"spacegroup": 161
},
{
"id": "mp-26221",
"created_at": "2022-09-04T14:47:55.582305Z",
"structure_string": "Li12 Fe6 P16 O58\n1.0\n9.968604 0.000000 0.000000\n-4.971712 8.643576 0.000000\n-0.027852 -0.039154 13.865071\nLi Fe P O\n12 6 16 58\ndirect\n0.691606 0.781717 0.563258 Li\n0.313362 0.223433 0.437106 Li\n0.311597 0.089094 0.936885 Li\n0.781026 0.692160 0.935374 Li\n0.664855 0.330073 0.124269 Li\n0.912826 0.692683 0.436386 Li\n0.092600 0.779234 0.063262 Li\n0.216955 0.307188 0.063980 Li\n0.088652 0.308824 0.562846 Li\n0.915260 0.228547 0.938577 Li\n0.222360 0.910789 0.563837 Li\n0.781801 0.091567 0.432621 Li\n0.569188 0.566812 0.749784 Fe\n0.435495 0.004281 0.750626 Fe\n0.000490 0.568224 0.253722 Fe\n0.993368 0.428688 0.751921 Fe\n0.567490 0.995085 0.247507 Fe\n0.428431 0.432217 0.249790 Fe\n0.092888 0.766837 0.840944 P\n0.909711 0.675907 0.658546 P\n0.666776 0.333814 0.877727 P\n0.666040 0.336925 0.375890 P\n0.767600 0.671945 0.158232 P\n0.326346 0.092527 0.158316 P\n0.674572 0.765134 0.340004 P\n0.683578 0.911930 0.836277 P\n0.235456 0.326590 0.841486 P\n0.334967 0.668157 0.628597 P\n0.326814 0.661073 0.127070 P\n0.090668 0.324902 0.341966 P\n0.903854 0.232372 0.160184 P\n0.236917 0.911470 0.341903 P\n0.765124 0.090756 0.653745 P\n0.324881 0.234071 0.658937 P\n0.894024 0.516972 0.673716 O\n0.332156 0.083421 0.659008 O\n0.246920 0.001531 0.432427 O\n0.219992 0.002130 0.249877 O\n0.331915 0.249751 0.157159 O\n0.246846 0.247750 0.932256 O\n0.671143 0.752254 0.840471 O\n0.778847 0.986026 0.738000 O\n0.751496 0.004494 0.560680 O\n0.670587 0.917744 0.339555 O\n0.514673 0.624942 0.322113 O\n0.489263 0.677431 0.655969 O\n0.377634 0.485613 0.824371 O\n0.245282 0.245051 0.568261 O\n0.216597 0.216618 0.750354 O\n0.247773 0.330399 0.340874 O\n0.475210 0.804659 0.163872 O\n0.525438 0.901640 0.828585 O\n0.321832 0.508483 0.153838 O\n0.344171 0.687974 0.016140 O\n0.304004 0.641595 0.517895 O\n0.380164 0.896043 0.325843 O\n0.189667 0.513953 0.660615 O\n0.330446 0.815127 0.658434 O\n0.084933 0.334487 0.841812 O\n0.997164 0.216769 0.250672 O\n0.997666 0.252013 0.070290 O\n0.001062 0.246688 0.432451 O\n0.107991 0.484307 0.325176 O\n0.176990 0.661445 0.155515 O\n0.917506 0.247066 0.658327 O\n0.107864 0.623119 0.824723 O\n0.250776 0.916979 0.840966 O\n0.775660 0.012483 0.920502 O\n0.250183 0.998986 0.068582 O\n0.085649 0.753957 0.341611 O\n0.746265 0.084476 0.160007 O\n0.877284 0.371204 0.178332 O\n0.811281 0.325139 0.843534 O\n0.514970 0.330948 0.342965 O\n0.999950 0.755982 0.568182 O\n0.003127 0.755638 0.931881 O\n0.000435 0.784797 0.750179 O\n0.919761 0.666459 0.160281 O\n0.675021 0.190764 0.345526 O\n0.624883 0.109263 0.674353 O\n0.811639 0.489703 0.346866 O\n0.659761 0.312978 0.487218 O\n0.667368 0.335198 0.988259 O\n0.675220 0.486544 0.843358 O\n0.491735 0.120466 0.176104 O\n0.484259 0.376872 0.674260 O\n0.751433 0.668170 0.658035 O\n0.782146 0.779239 0.248749 O\n0.757048 0.744047 0.065334 O\n0.752506 0.752931 0.431022 O\n0.627914 0.507850 0.174226 O\n0.513888 0.188778 0.844259 O\n",
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},
{
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