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{
"id": "mp-753427",
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"structure_string": "Li2 P4 W2 O16\n1.0\n7.340541 0.000000 0.000000\n0.000000 5.288860 0.000000\n0.000000 0.241129 8.034153\nLi P W O\n2 4 2 16\ndirect\n0.087467 0.377239 0.211819 Li\n0.587467 0.622761 0.788181 Li\n0.190473 0.257995 0.552815 P\n0.690473 0.742005 0.447185 P\n0.316777 0.776445 0.058411 P\n0.816777 0.223555 0.941589 P\n0.008985 0.745387 0.747263 W\n0.508985 0.254613 0.252737 W\n0.173426 0.024199 0.676501 O\n0.181549 0.490020 0.674146 O\n0.543955 0.725330 0.574720 O\n0.888270 0.748833 0.520540 O\n0.388270 0.251167 0.479460 O\n0.043955 0.274670 0.425280 O\n0.681549 0.509980 0.325854 O\n0.673426 0.975801 0.323499 O\n0.329268 0.536992 0.181893 O\n0.319572 0.011957 0.175053 O\n0.967126 0.205477 0.063240 O\n0.622312 0.252685 0.020906 O\n0.122312 0.747315 0.979094 O\n0.467126 0.794523 0.936760 O\n0.819572 0.988043 0.824947 O\n0.829268 0.463008 0.818107 O\n",
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{
"id": "mp-1079168",
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"structure_string": "Th3 Ga3 Pt3\n1.0\n3.691200 -6.393347 0.000000\n3.691200 6.393347 0.000000\n0.000000 0.000000 4.103634\nTh Ga Pt\n3 3 3\ndirect\n0.411975 0.411975 0.500000 Th\n0.588025 0.000000 0.500000 Th\n0.000000 0.588025 0.500000 Th\n0.756763 0.756763 0.000000 Ga\n0.243237 0.000000 0.000000 Ga\n0.000000 0.243237 0.000000 Ga\n0.666667 0.333333 0.000000 Pt\n0.333333 0.666667 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
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"formula_full": "Th3 Ga3 Pt3",
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"updated_at": "2021-11-28T01:39:24.791000Z",
"spacegroup": 189
},
{
"id": "mp-11282",
"created_at": "2022-09-04T14:48:27.492445Z",
"structure_string": "Be8 W4\n1.0\n2.230220 -3.862855 0.000000\n2.230220 3.862855 0.000000\n0.000000 0.000000 7.333617\nBe W\n8 4\ndirect\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.830152 0.169848 0.250000 Be\n0.830152 0.660305 0.250000 Be\n0.339695 0.169848 0.250000 Be\n0.169848 0.830152 0.750000 Be\n0.169848 0.339695 0.750000 Be\n0.660305 0.830152 0.750000 Be\n0.333333 0.666667 0.437672 W\n0.666667 0.333333 0.562328 W\n0.666667 0.333333 0.937672 W\n0.333333 0.666667 0.062328 W\n",
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"elements": [
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"volume": 126.35846259814859,
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"formula_full": "Be8 W4",
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"updated_at": "2021-11-28T01:39:13.706000Z",
"spacegroup": 194
},
{
"id": "mp-1220032",
"created_at": "2022-09-04T14:48:27.486586Z",
"structure_string": "Pr2 Fe1 Sn4\n1.0\n2.327025 -8.384443 0.000000\n2.327025 8.384443 0.000000\n0.000000 0.000000 4.621079\nPr Fe Sn\n2 1 4\ndirect\n0.100752 0.899248 0.500000 Pr\n0.898333 0.101667 0.000000 Pr\n0.299972 0.700028 0.500000 Fe\n0.741725 0.258275 0.500000 Sn\n0.244338 0.755662 0.000000 Sn\n0.449052 0.550948 0.500000 Sn\n0.568828 0.431172 0.000000 Sn\n",
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"density": 7.482108005512163,
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"volume": 180.32197460665571,
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"formula_full": "Pr2 Fe1 Sn4",
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"updated_at": "2021-11-28T01:39:13.268000Z",
"spacegroup": 38
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{
"id": "mp-866157",
"created_at": "2022-09-04T14:48:27.480364Z",
"structure_string": "Ti1 Ga1 Rh2\n1.0\n0.000000 3.070212 3.070212\n3.070212 0.000000 3.070212\n3.070212 3.070212 0.000000\nTi Ga Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
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"volume": 57.88087530068754,
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"formula_full": "Ti1 Ga1 Rh2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:13.060000Z",
"spacegroup": 225
},
{
"id": "mp-1236223",
"created_at": "2022-09-04T14:48:27.478260Z",
"structure_string": "K4 Li1 C2 O6\n1.0\n5.537082 0.000000 0.000000\n-2.768542 4.795254 0.000000\n0.000000 0.000000 10.135058\nK Li C O\n4 1 2 6\ndirect\n0.666667 0.333333 0.750000 K\n0.333333 0.666667 0.250000 K\n0.000000 0.000000 0.431424 K\n0.000000 0.000000 0.068576 K\n0.000000 0.000000 0.750000 Li\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n0.605620 0.802810 0.750000 O\n0.395037 0.197518 0.250000 O\n0.802482 0.604963 0.250000 O\n0.197190 0.802810 0.750000 O\n0.197190 0.394380 0.750000 O\n0.802482 0.197518 0.250000 O\n",
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"elements": [
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"C",
"O"
],
"chemical_system": "C-K-Li-O",
"density": 1.7484634977196125,
"density_atomic": 0.04830861010621658,
"volume": 269.1031675599191,
"volume_molar": 12.465978107751525,
"formula_full": "K4 Li1 C2 O6",
"formula_reduced": "K4Li(CO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -78.97067104,
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{
"id": "mp-771388",
"created_at": "2022-09-04T14:48:27.474273Z",
"structure_string": "Mn4 P8 O28\n1.0\n6.552845 0.000000 0.000000\n0.000000 4.943685 0.000000\n0.000000 0.053891 15.320094\nMn P O\n4 8 28\ndirect\n0.581911 0.749424 0.634606 Mn\n0.918089 0.749424 0.134606 Mn\n0.081911 0.250576 0.865394 Mn\n0.418089 0.250576 0.365394 Mn\n0.803266 0.745941 0.926622 P\n0.696734 0.745941 0.426622 P\n0.397700 0.738327 0.833312 P\n0.102300 0.738327 0.333312 P\n0.897700 0.261673 0.666688 P\n0.602300 0.261673 0.166688 P\n0.303266 0.254059 0.573378 P\n0.196734 0.254059 0.073378 P\n0.245386 0.935904 0.871839 O\n0.351742 0.954833 0.589444 O\n0.254614 0.935904 0.371839 O\n0.148258 0.954833 0.089444 O\n0.506501 0.845135 0.752184 O\n0.993499 0.845135 0.252184 O\n0.563425 0.710222 0.910595 O\n0.936575 0.710222 0.410595 O\n0.671461 0.650864 0.520716 O\n0.828539 0.650864 0.020716 O\n0.806865 0.543122 0.681525 O\n0.693135 0.543122 0.181525 O\n0.909938 0.558931 0.861281 O\n0.590062 0.558931 0.361281 O\n0.409938 0.441069 0.638719 O\n0.090062 0.441069 0.138719 O\n0.306865 0.456878 0.818475 O\n0.193135 0.456878 0.318475 O\n0.171461 0.349136 0.979284 O\n0.328539 0.349136 0.479284 O\n0.063425 0.289778 0.589405 O\n0.436575 0.289778 0.089405 O\n0.006501 0.154865 0.747816 O\n0.493499 0.154865 0.247816 O\n0.851742 0.045167 0.910556 O\n0.745386 0.064096 0.628161 O\n0.648258 0.045167 0.410556 O\n0.754614 0.064096 0.128161 O\n",
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{
"id": "mp-1201873",
"created_at": "2022-09-04T14:48:27.471212Z",
"structure_string": "Sr2 Pb4 I12 O14\n1.0\n-5.692952 5.692952 6.700760\n5.692952 -5.692952 6.700760\n5.692952 5.692952 -6.700760\nSr Pb I O\n2 4 12 14\ndirect\n0.750000 0.250000 0.500000 Sr\n0.000000 0.000000 0.000000 Sr\n0.375000 0.125000 0.750000 Pb\n0.375000 0.625000 0.250000 Pb\n0.875000 0.625000 0.250000 Pb\n0.375000 0.625000 0.750000 Pb\n0.071538 0.571538 0.500000 I\n0.678462 0.678462 0.000000 I\n0.428462 0.928462 0.500000 I\n0.321538 0.321538 0.000000 I\n0.547591 0.452409 0.500000 I\n0.952409 0.047591 0.500000 I\n0.797591 0.202409 0.000000 I\n0.202409 0.797591 0.000000 I\n0.547591 0.047591 0.095182 I\n0.952409 0.452409 0.904818 I\n0.797591 0.797591 0.595182 I\n0.202409 0.202409 0.404818 I\n0.930790 0.430790 0.500000 O\n0.819210 0.819210 0.000000 O\n0.569210 0.069210 0.500000 O\n0.180790 0.180790 0.000000 O\n0.538936 0.255376 0.283560 O\n0.971816 0.255376 0.716440 O\n0.778184 0.994624 0.783560 O\n0.211064 0.994624 0.216440 O\n0.744624 0.461064 0.716440 O\n0.744624 0.028184 0.283560 O\n0.005376 0.221816 0.216440 O\n0.005376 0.788936 0.783560 O\n0.250000 0.750000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 868.6785518068691,
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"formula_full": "Sr2 Pb4 I12 O14",
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{
"id": "mp-558152",
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"structure_string": "Gd4 Ag4 P16 O48\n1.0\n13.288636 0.000000 0.000000\n0.000000 7.344677 0.000000\n0.000000 7.276275 9.932258\nGd Ag P O\n4 4 16 48\ndirect\n0.218757 0.533603 0.478294 Gd\n0.781243 0.466397 0.521706 Gd\n0.718757 0.466397 0.021706 Gd\n0.281243 0.533603 0.978294 Gd\n0.777683 0.065376 0.435036 Ag\n0.277683 0.934624 0.064964 Ag\n0.722317 0.065376 0.935036 Ag\n0.222317 0.934624 0.564964 Ag\n0.591162 0.441100 0.295524 P\n0.908838 0.441100 0.795524 P\n0.626258 0.655626 0.696703 P\n0.373742 0.344374 0.303297 P\n0.101009 0.006145 0.748099 P\n0.408838 0.558900 0.704476 P\n0.873742 0.655626 0.196703 P\n0.601009 0.993855 0.751901 P\n0.613954 0.888424 0.237689 P\n0.898991 0.993855 0.251901 P\n0.113954 0.111576 0.262311 P\n0.386046 0.111576 0.762311 P\n0.126258 0.344374 0.803297 P\n0.091162 0.558900 0.204476 P\n0.398991 0.006145 0.248099 P\n0.886046 0.888424 0.737689 P\n0.132672 0.518854 0.653737 O\n0.632672 0.481146 0.846263 O\n0.979945 0.640648 0.139248 O\n0.608250 0.807460 0.900585 O\n0.188401 0.219569 0.149378 O\n0.165519 0.799230 0.803077 O\n0.889134 0.380831 0.700290 O\n0.891750 0.807460 0.400585 O\n0.867328 0.481146 0.346263 O\n0.610866 0.380831 0.200290 O\n0.877717 0.904795 0.162025 O\n0.161761 0.646084 0.087843 O\n0.520055 0.640648 0.639248 O\n0.661761 0.353916 0.412157 O\n0.644210 0.102546 0.105208 O\n0.110866 0.619169 0.299710 O\n0.622283 0.904795 0.662025 O\n0.391750 0.192540 0.099415 O\n0.580052 0.712857 0.206274 O\n0.144210 0.897454 0.394792 O\n0.665519 0.200770 0.696923 O\n0.811599 0.780431 0.850622 O\n0.419948 0.287143 0.793726 O\n0.122283 0.095205 0.837975 O\n0.292764 0.332421 0.392656 O\n0.108250 0.192540 0.599415 O\n0.986897 0.923186 0.794374 O\n0.479945 0.359352 0.360752 O\n0.688401 0.780431 0.350622 O\n0.389134 0.619169 0.799710 O\n0.020055 0.359352 0.860752 O\n0.355790 0.897454 0.894792 O\n0.367328 0.518854 0.153737 O\n0.855790 0.102546 0.605208 O\n0.080052 0.287143 0.293726 O\n0.334481 0.799230 0.303077 O\n0.311599 0.219569 0.649378 O\n0.377717 0.095205 0.337975 O\n0.838239 0.353916 0.912157 O\n0.707236 0.667579 0.607344 O\n0.486897 0.076814 0.705626 O\n0.792764 0.667579 0.107344 O\n0.513103 0.923186 0.294374 O\n0.013103 0.076814 0.205626 O\n0.919948 0.712857 0.706274 O\n0.834481 0.200770 0.196923 O\n0.207236 0.332421 0.892656 O\n0.338239 0.646084 0.587843 O\n",
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{
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