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{
"id": "mp-1211500",
"created_at": "2022-09-04T14:44:09.261064Z",
"structure_string": "La10 Al5 I8\n1.0\n2.202328 9.994497 0.000000\n-2.202328 9.994497 0.000000\n0.000000 1.925565 18.110347\nLa Al I\n10 5 8\ndirect\n0.871525 0.871525 0.324523 La\n0.128475 0.128475 0.675477 La\n0.537203 0.537203 0.389564 La\n0.462797 0.462797 0.610436 La\n0.515556 0.515556 0.111505 La\n0.484444 0.484444 0.888495 La\n0.789187 0.789187 0.566905 La\n0.210813 0.210813 0.433095 La\n0.852576 0.852576 0.044324 La\n0.147424 0.147424 0.955676 La\n0.939022 0.939022 0.481180 Al\n0.060978 0.060978 0.518820 Al\n0.627918 0.627918 0.546616 Al\n0.372082 0.372082 0.453384 Al\n0.000000 0.000000 0.000000 Al\n0.353984 0.353984 0.180005 I\n0.646016 0.646016 0.819995 I\n0.969603 0.969603 0.749642 I\n0.030397 0.030397 0.250358 I\n0.703720 0.703720 0.301074 I\n0.296280 0.296280 0.698926 I\n0.682189 0.682189 0.080797 I\n0.317811 0.317811 0.919203 I\n",
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{
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"structure_string": "Ho1 Fe2 Si2\n1.0\n-1.977010 1.977010 4.745726\n1.977010 -1.977010 4.745726\n1.977010 1.977010 -4.745726\nHo Fe Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.633833 0.633833 0.000000 Si\n0.366168 0.366168 0.000000 Si\n",
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"formula_full": "Ho1 Fe2 Si2",
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"updated_at": "2021-11-28T01:36:39.602000Z",
"spacegroup": 139
},
{
"id": "mp-22766",
"created_at": "2022-09-04T14:44:09.277862Z",
"structure_string": "Ca2 In4 O8\n1.0\n0.000000 4.691238 4.691238\n4.691238 0.000000 4.691238\n4.691238 4.691238 0.000000\nCa In O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.125000 0.625000 0.625000 In\n0.415414 0.861529 0.861529 O\n0.861529 0.861529 0.415414 O\n0.861529 0.861529 0.861529 O\n0.834586 0.388471 0.388471 O\n0.388471 0.834586 0.388471 O\n0.388471 0.388471 0.834586 O\n0.861529 0.415414 0.861529 O\n0.388471 0.388471 0.388471 O\n",
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"elements": [
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"In",
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"density": 5.367326332954888,
"density_atomic": 0.06780092836196082,
"volume": 206.486848163197,
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"formula_full": "Ca2 In4 O8",
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"formula_anonymous": "AB2C4",
"energy": -88.12876908999999,
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"updated_at": "2021-11-28T01:36:25.757000Z",
"spacegroup": 227
},
{
"id": "mp-850911",
"created_at": "2022-09-04T14:44:09.278541Z",
"structure_string": "Li5 Ti3 V2 P6 O24\n1.0\n8.500573 0.000000 0.000000\n3.832670 7.633418 0.000000\n3.849573 2.438530 7.256443\nLi Ti V P O\n5 3 2 6 24\ndirect\n0.842325 0.838770 0.842721 Li\n0.754150 0.142463 0.357011 Li\n0.194935 0.853339 0.666949 Li\n0.666000 0.194772 0.854989 Li\n0.855666 0.664231 0.194429 Li\n0.354790 0.358465 0.355617 Ti\n0.148598 0.147909 0.142476 Ti\n0.649557 0.650009 0.652736 Ti\n0.003704 0.998948 0.995182 V\n0.492784 0.501536 0.498957 V\n0.055093 0.752363 0.448927 P\n0.448051 0.054102 0.756360 P\n0.753848 0.448471 0.054755 P\n0.253676 0.547482 0.954354 P\n0.552887 0.955330 0.254654 P\n0.947684 0.251835 0.545577 P\n0.488298 0.893094 0.691637 O\n0.687827 0.485962 0.896731 O\n0.892723 0.686616 0.491399 O\n0.056800 0.913300 0.258395 O\n0.031269 0.815159 0.599969 O\n0.245634 0.597784 0.420530 O\n0.253367 0.071322 0.905705 O\n0.434869 0.241698 0.590844 O\n0.183504 0.390397 0.993602 O\n0.601894 0.418468 0.251335 O\n0.099452 0.736529 0.945466 O\n0.387959 0.002437 0.195293 O\n0.601096 0.028121 0.819937 O\n0.900720 0.249601 0.075873 O\n0.400463 0.572996 0.756079 O\n0.818280 0.599842 0.029420 O\n0.571798 0.757437 0.405147 O\n0.741302 0.940040 0.097983 O\n0.750854 0.402479 0.578276 O\n0.964181 0.190729 0.393008 O\n0.945827 0.096522 0.734499 O\n0.107789 0.324825 0.485363 O\n0.334556 0.496517 0.104486 O\n0.525790 0.105098 0.326333 O\n",
"nsites": 40,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-O-P-Ti-V",
"density": 2.9976833983198965,
"density_atomic": 0.08495109030496675,
"volume": 470.85917151155576,
"volume_molar": 7.088950522448927,
"formula_full": "Li5 Ti3 V2 P6 O24",
"formula_reduced": "Li5Ti3V2(PO4)6",
"formula_anonymous": "A2B3C5D6E24",
"energy": -312.83815296999995,
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"updated_at": "2021-11-28T01:36:32.005000Z",
"spacegroup": 1
},
{
"id": "mp-1177560",
"created_at": "2022-09-04T14:44:09.286087Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n9.088247 -0.069998 0.005736\n4.056397 -7.558253 -0.019159\n3.973445 2.051114 -13.809854\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.147480 0.253332 0.330690 Li\n0.146025 0.797681 0.132418 Li\n0.146571 0.296575 0.631574 Li\n0.148142 0.727234 0.460749 Li\n0.153386 0.222316 0.957883 Li\n0.145835 0.753052 0.834098 Li\n0.856953 0.246327 0.166571 Li\n0.850142 0.779271 0.041626 Li\n0.851018 0.274889 0.539756 Li\n0.849461 0.705408 0.368258 Li\n0.852698 0.204109 0.870234 Li\n0.852509 0.744229 0.667568 Li\n0.045093 0.478033 0.825443 Mn\n0.559750 0.217073 0.071979 Mn\n0.561240 0.717944 0.570395 Mn\n0.956581 0.521529 0.174288 Mn\n0.043988 0.979353 0.325681 V\n0.433804 0.282337 0.429116 V\n0.439915 0.780262 0.926919 V\n0.952580 0.022244 0.674419 V\n0.250420 0.077118 0.123321 P\n0.249015 0.020570 0.479289 P\n0.249830 0.521606 0.269574 P\n0.254736 0.013267 0.766025 P\n0.246489 0.581194 0.626590 P\n0.252593 0.517119 0.979984 P\n0.756490 0.481643 0.020253 P\n0.745408 0.418167 0.377162 P\n0.744812 0.988516 0.230582 P\n0.751822 0.477637 0.729165 P\n0.750561 0.981413 0.521471 P\n0.748381 0.918851 0.876269 P\n0.095910 0.246785 0.101232 O\n0.189112 0.063322 0.233167 O\n0.097024 0.616998 0.078033 O\n0.096219 0.114157 0.578689 O\n0.093702 0.482833 0.271064 O\n0.417604 0.085664 0.099552 O\n0.262625 0.177322 0.431953 O\n0.192274 0.718782 0.253526 O\n0.200938 0.207706 0.749250 O\n0.264713 0.497967 0.373331 O\n0.420025 0.391786 0.192631 O\n0.093569 0.757688 0.605833 O\n0.270671 0.915286 0.061251 O\n0.260368 0.426418 0.563604 O\n0.574598 0.121617 0.306064 O\n0.188371 0.561130 0.736468 O\n0.192644 0.925100 0.416771 O\n0.199534 0.419680 0.917382 O\n0.727669 0.013716 0.126116 O\n0.586243 0.613367 0.000345 O\n0.578819 0.114969 0.503759 O\n0.101646 0.972110 0.766856 O\n0.746910 0.323649 0.064864 O\n0.577406 0.409493 0.404685 O\n0.414139 0.588493 0.604414 O\n0.271938 0.670366 0.931105 O\n0.900171 0.026162 0.229582 O\n0.421614 0.885369 0.495391 O\n0.424193 0.385139 0.999237 O\n0.271393 0.988795 0.870044 O\n0.806263 0.583151 0.083537 O\n0.805900 0.080140 0.583029 O\n0.802011 0.439804 0.268933 O\n0.428008 0.879065 0.690922 O\n0.728148 0.576406 0.441280 O\n0.727956 0.080857 0.937654 O\n0.902056 0.243955 0.396697 O\n0.582850 0.607933 0.807505 O\n0.732361 0.502797 0.626529 O\n0.798616 0.794333 0.247655 O\n0.806894 0.281550 0.747312 O\n0.741006 0.824300 0.568374 O\n0.580161 0.907966 0.901122 O\n0.906878 0.515876 0.727449 O\n0.902961 0.888499 0.421045 O\n0.912268 0.387279 0.919805 O\n0.806781 0.934625 0.767128 O\n0.903113 0.749296 0.898468 O\n",
"nsites": 80,
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"elements": [
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"V",
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"O"
],
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"density": 2.8922949956072372,
"density_atomic": 0.0846312139851783,
"volume": 945.2777082225316,
"volume_molar": 7.115744270257869,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.50398279,
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{
"id": "mp-1232169",
"created_at": "2022-09-04T14:44:09.295800Z",
"structure_string": "Mg4 Sc8 Se16\n1.0\n13.480427 0.000000 0.000000\n0.000000 7.833251 0.000000\n0.000000 0.000000 6.619531\nMg Sc Se\n4 8 16\ndirect\n0.092915 0.250000 0.915763 Mg\n0.907085 0.750000 0.084237 Mg\n0.407085 0.750000 0.415763 Mg\n0.592915 0.250000 0.584237 Mg\n0.000000 0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.500000 0.500000 Sc\n0.238757 0.750000 0.008841 Sc\n0.761243 0.250000 0.991159 Sc\n0.261243 0.250000 0.508841 Sc\n0.738757 0.750000 0.491159 Sc\n0.170878 0.994777 0.730043 Se\n0.829122 0.005223 0.269957 Se\n0.329122 0.005223 0.230043 Se\n0.670878 0.994777 0.769957 Se\n0.670878 0.505223 0.769957 Se\n0.329122 0.494777 0.230043 Se\n0.829122 0.494777 0.269957 Se\n0.170878 0.505223 0.730043 Se\n0.079161 0.750000 0.257139 Se\n0.920839 0.250000 0.742861 Se\n0.420839 0.250000 0.757139 Se\n0.579161 0.750000 0.242861 Se\n0.089679 0.250000 0.296863 Se\n0.910321 0.750000 0.703137 Se\n0.410321 0.750000 0.796863 Se\n0.589679 0.250000 0.203137 Se\n",
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"elements": [
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"density": 4.086598958497008,
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"volume": 698.9931376800093,
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"formula_full": "Mg4 Sc8 Se16",
"formula_reduced": "Mg(ScSe2)2",
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"updated_at": "2021-11-28T01:36:32.540000Z",
"spacegroup": 62
},
{
"id": "mp-1212735",
"created_at": "2022-09-04T14:44:09.299411Z",
"structure_string": "Eu4 Dy8 O16\n1.0\n3.434158 0.000000 0.000000\n0.000000 10.053937 0.000000\n0.000000 0.000000 12.019988\nEu Dy O\n4 8 16\ndirect\n0.250000 0.747482 0.147812 Eu\n0.750000 0.252518 0.852188 Eu\n0.750000 0.752518 0.647812 Eu\n0.250000 0.247482 0.352188 Eu\n0.250000 0.574091 0.888580 Dy\n0.750000 0.425909 0.111420 Dy\n0.750000 0.925909 0.388580 Dy\n0.250000 0.074091 0.611420 Dy\n0.250000 0.081186 0.111750 Dy\n0.750000 0.918814 0.888250 Dy\n0.750000 0.418814 0.611750 Dy\n0.250000 0.581186 0.388250 Dy\n0.250000 0.785176 0.822451 O\n0.750000 0.214824 0.177549 O\n0.750000 0.714824 0.322451 O\n0.250000 0.285176 0.677549 O\n0.250000 0.993488 0.285778 O\n0.750000 0.006512 0.714222 O\n0.750000 0.506512 0.785778 O\n0.250000 0.493488 0.214222 O\n0.250000 0.870870 0.518305 O\n0.750000 0.129130 0.481695 O\n0.750000 0.629130 0.018305 O\n0.250000 0.370870 0.981695 O\n0.250000 0.575101 0.579757 O\n0.750000 0.424899 0.420243 O\n0.750000 0.924899 0.079757 O\n0.250000 0.075101 0.920243 O\n",
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{
"id": "mp-1281631",
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