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{
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{
"id": "mp-1522241",
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"structure_string": "K1 Nd1 Ti1 Sn1 O6\n1.0\n0.000000 -4.004191 -4.004191\n4.004191 0.000000 -4.004191\n4.004191 -4.004191 0.000000\nK Nd Ti Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.744113 0.255887 0.255887 O\n0.255887 0.744113 0.744113 O\n0.744113 0.255887 0.744113 O\n0.255887 0.744113 0.255887 O\n0.744113 0.744113 0.255887 O\n0.255887 0.255887 0.744113 O\n",
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{
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{
"id": "mp-1200679",
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"structure_string": "B12 H12 N48\n1.0\n9.614447 0.000000 0.000000\n3.281783 9.259815 0.000000\n3.282649 0.355808 12.729653\nB H N\n12 12 48\ndirect\n0.110556 0.573636 0.647626 B\n0.889444 0.426364 0.352374 B\n0.925224 0.474630 0.775466 B\n0.074776 0.525370 0.224534 B\n0.184088 0.429561 0.805740 B\n0.815912 0.570439 0.194260 B\n0.200861 0.038815 0.678403 B\n0.799139 0.961185 0.321597 B\n0.941209 0.015809 0.718017 B\n0.058791 0.984191 0.281983 B\n0.115515 0.898186 0.838052 B\n0.884485 0.101814 0.161948 B\n0.322095 0.523996 0.688729 H\n0.677905 0.476004 0.311271 H\n0.887643 0.595044 0.635613 H\n0.112357 0.404956 0.364387 H\n0.009595 0.358200 0.904781 H\n0.990405 0.641800 0.095219 H\n0.330448 0.929652 0.788807 H\n0.669552 0.070348 0.211193 H\n0.036363 0.129502 0.587427 H\n0.963637 0.870498 0.412573 H\n0.890630 0.894167 0.856930 H\n0.109370 0.105833 0.143070 H\n0.144108 0.657505 0.550259 N\n0.855892 0.342495 0.449741 N\n0.267063 0.678479 0.518653 N\n0.732937 0.321521 0.481347 N\n0.377075 0.704787 0.482120 N\n0.622925 0.295213 0.517880 N\n0.777755 0.452388 0.813090 N\n0.222245 0.547612 0.186910 N\n0.668640 0.503936 0.772981 N\n0.331360 0.496064 0.227019 N\n0.558731 0.545962 0.743291 N\n0.441269 0.454038 0.256709 N\n0.300504 0.365821 0.866314 N\n0.699496 0.634179 0.133686 N\n0.286726 0.284356 0.942595 N\n0.713274 0.715644 0.057405 N\n0.286440 0.206442 0.014480 N\n0.713560 0.793558 0.985520 N\n0.320931 0.092545 0.613926 N\n0.679069 0.907455 0.386074 N\n0.307668 0.170713 0.535722 N\n0.692332 0.829287 0.464278 N\n0.307911 0.244564 0.461497 N\n0.692089 0.755436 0.538503 N\n0.797192 0.049778 0.686740 N\n0.202808 0.950222 0.313260 N\n0.688998 0.013035 0.736931 N\n0.311002 0.986965 0.263069 N\n0.580919 0.985066 0.776702 N\n0.419081 0.014934 0.223298 N\n0.141098 0.810050 0.933510 N\n0.858902 0.189950 0.066490 N\n0.258343 0.783677 0.964232 N\n0.741657 0.216323 0.035768 N\n0.362103 0.752731 0.000634 N\n0.637897 0.247269 0.999366 N\n0.218058 0.511332 0.711406 N\n0.781942 0.488668 0.288594 N\n0.965116 0.552953 0.680326 N\n0.034884 0.447047 0.319674 N\n0.036384 0.413836 0.837067 N\n0.963616 0.586164 0.162933 N\n0.228040 0.952922 0.770853 N\n0.771960 0.047078 0.229147 N\n0.056924 0.068862 0.652962 N\n0.943076 0.931138 0.347038 N\n0.972621 0.931233 0.810291 N\n0.027379 0.068767 0.189709 N\n",
"nsites": 72,
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"elements": [
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],
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"volume": 1133.2955542510028,
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"formula_full": "B12 H12 N48",
"formula_reduced": "BHN4",
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"spacegroup": 2
},
{
"id": "mp-1176587",
"created_at": "2022-09-04T14:43:18.379823Z",
"structure_string": "Li8 Si8 Bi8 O32\n1.0\n5.381398 0.000000 0.000000\n0.000000 10.474332 0.000000\n0.000000 0.000000 14.590617\nLi Si Bi O\n8 8 8 32\ndirect\n0.947946 0.023103 0.493924 Li\n0.557447 0.219545 0.252908 Li\n0.557447 0.280455 0.752908 Li\n0.947946 0.476897 0.993924 Li\n0.052054 0.523103 0.493924 Li\n0.442553 0.719545 0.252908 Li\n0.442553 0.780455 0.752908 Li\n0.052054 0.976897 0.993924 Li\n0.445990 0.035389 0.620928 Si\n0.075738 0.226470 0.876499 Si\n0.075738 0.273530 0.376499 Si\n0.445990 0.464611 0.120928 Si\n0.554010 0.535389 0.620928 Si\n0.924262 0.726470 0.876499 Si\n0.924262 0.773530 0.376499 Si\n0.554010 0.964611 0.120928 Si\n0.057441 0.016911 0.241143 Bi\n0.593808 0.203539 0.003203 Bi\n0.593808 0.296461 0.503203 Bi\n0.057441 0.483089 0.741143 Bi\n0.942559 0.516911 0.241143 Bi\n0.406192 0.703539 0.003203 Bi\n0.406192 0.796461 0.503203 Bi\n0.942559 0.983089 0.741143 Bi\n0.832669 0.026696 0.100148 O\n0.613609 0.990510 0.533149 O\n0.463044 0.038054 0.217719 O\n0.961390 0.079537 0.882979 O\n0.466067 0.189771 0.635043 O\n0.972069 0.200735 0.467493 O\n0.954675 0.289636 0.780416 O\n0.379224 0.235773 0.868849 O\n0.379224 0.264227 0.368849 O\n0.954675 0.210364 0.280416 O\n0.972069 0.299265 0.967493 O\n0.466067 0.310229 0.135043 O\n0.961390 0.420463 0.382979 O\n0.463044 0.461946 0.717719 O\n0.613609 0.509490 0.033149 O\n0.832669 0.473304 0.600148 O\n0.167331 0.526696 0.100148 O\n0.386391 0.490510 0.533149 O\n0.536956 0.538054 0.217719 O\n0.038610 0.579537 0.882979 O\n0.533933 0.689771 0.635043 O\n0.027931 0.700735 0.467493 O\n0.045325 0.789636 0.780416 O\n0.620776 0.735773 0.868849 O\n0.620776 0.764227 0.368849 O\n0.045325 0.710364 0.280416 O\n0.027931 0.799265 0.967493 O\n0.533933 0.810229 0.135043 O\n0.038610 0.920463 0.382979 O\n0.536956 0.961946 0.717719 O\n0.386391 0.009490 0.033149 O\n0.167331 0.973304 0.600148 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"volume": 822.4227320997276,
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"formula_full": "Li8 Si8 Bi8 O32",
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"spacegroup": 29
},
{
"id": "mp-866183",
"created_at": "2022-09-04T14:43:18.381849Z",
"structure_string": "Ti2 Zn1 Re1\n1.0\n0.000000 3.132507 3.132507\n3.132507 0.000000 3.132507\n3.132507 3.132507 0.000000\nTi Zn Re\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Re\n",
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{
"id": "mp-1244886",
"created_at": "2022-09-04T14:43:18.389243Z",
"structure_string": "Ga50 N50\n1.0\n11.560904 0.434569 0.325970\n0.421370 11.723071 0.333281\n0.321201 0.322419 11.332571\nGa N\n50 50\ndirect\n0.219296 0.597498 0.337511 Ga\n0.188249 0.398510 0.512876 Ga\n0.894230 0.849399 0.962595 Ga\n0.076636 0.353456 0.981279 Ga\n0.437318 0.271313 0.368512 Ga\n0.509069 0.074061 0.818582 Ga\n0.679708 0.912080 0.714744 Ga\n0.928655 0.192064 0.441057 Ga\n0.429572 0.282011 0.645565 Ga\n0.640928 0.937380 0.160373 Ga\n0.336195 0.701351 0.182883 Ga\n0.295876 0.913545 0.329117 Ga\n0.559662 0.451903 0.278355 Ga\n0.674578 0.356399 0.520193 Ga\n0.008429 0.294685 0.620139 Ga\n0.766249 0.056238 0.915702 Ga\n0.114719 0.408884 0.300101 Ga\n0.284430 0.415214 0.143872 Ga\n0.923307 0.483743 0.709584 Ga\n0.385270 0.660966 0.967551 Ga\n0.654236 0.152936 0.336409 Ga\n0.320884 0.485174 0.860429 Ga\n0.038261 0.696699 0.457627 Ga\n0.036729 0.127313 0.928577 Ga\n0.403478 0.500008 0.531887 Ga\n0.142506 0.927741 0.684410 Ga\n0.807990 0.526760 0.974538 Ga\n0.452698 0.895518 0.087409 Ga\n0.641959 0.802165 0.912126 Ga\n0.888280 0.989130 0.172654 Ga\n0.841479 0.312843 0.847040 Ga\n0.946831 0.064064 0.698879 Ga\n0.847006 0.642198 0.536625 Ga\n0.494289 0.776961 0.630845 Ga\n0.009749 0.878960 0.351500 Ga\n0.944189 0.291291 0.218924 Ga\n0.583655 0.461524 0.712605 Ga\n0.726014 0.861002 0.418308 Ga\n0.731968 0.616346 0.753341 Ga\n0.799923 0.710559 0.246582 Ga\n0.653576 0.574014 0.506784 Ga\n0.740979 0.523965 0.183893 Ga\n0.157091 0.939843 0.094276 Ga\n0.522560 0.040591 0.519538 Ga\n0.583831 0.269776 0.898800 Ga\n0.284212 0.797424 0.546301 Ga\n0.393660 0.888674 0.812318 Ga\n0.504312 0.712134 0.313245 Ga\n0.703826 0.171474 0.634524 Ga\n0.791576 0.206259 0.106680 Ga\n0.102887 0.712821 0.810844 N\n0.220016 0.941869 0.838541 N\n0.635911 0.805344 0.293978 N\n0.930790 0.011335 0.448242 N\n0.611057 0.895592 0.558142 N\n0.590362 0.631789 0.665853 N\n0.356712 0.339190 0.506242 N\n0.297627 0.876699 0.158733 N\n0.935753 0.604735 0.344738 N\n0.497123 0.206611 0.082969 N\n0.725822 0.075331 0.201163 N\n0.726010 0.439985 0.795482 N\n0.242175 0.551735 0.550660 N\n0.877486 0.446363 0.260258 N\n0.277201 0.229051 0.769835 N\n0.761951 0.111060 0.471519 N\n0.048370 0.974771 0.214162 N\n0.188696 0.124955 0.578544 N\n0.516268 0.567464 0.414736 N\n0.745532 0.668602 0.903236 N\n0.018290 0.686130 0.105811 N\n0.058427 0.602833 0.074656 N\n0.150633 0.981119 0.925087 N\n0.471012 0.800596 0.948491 N\n0.524583 0.532270 0.993229 N\n0.238332 0.402192 0.984248 N\n0.967960 0.205381 0.776756 N\n0.721571 0.909680 0.999326 N\n0.558460 0.439395 0.009552 N\n0.209757 0.142170 0.144132 N\n0.251296 0.111639 0.500319 N\n0.422098 0.431547 0.718432 N\n0.953649 0.501013 0.311492 N\n0.193401 0.658474 0.517336 N\n0.523358 0.139681 0.651429 N\n0.858137 0.852573 0.285909 N\n0.441394 0.132411 0.100538 N\n0.226878 0.184605 0.226723 N\n0.946506 0.811333 0.670938 N\n0.941076 0.437552 0.891602 N\n0.613397 0.312328 0.375840 N\n0.124127 0.618788 0.805964 N\n0.492597 0.107710 0.370421 N\n0.278641 0.161506 0.845305 N\n0.820315 0.007453 0.458533 N\n0.910454 0.039654 0.002034 N\n0.775296 0.046657 0.736741 N\n0.875408 0.819010 0.744545 N\n0.418020 0.383557 0.234469 N\n0.737282 0.220292 0.948464 N\n",
"nsites": 100,
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"elements": [
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"density": 4.5393981223364746,
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"volume": 1531.441329199107,
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"formula_full": "Ga50 N50",
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"spacegroup": 1
},
{
"id": "mp-1201345",
"created_at": "2022-09-04T14:43:18.395283Z",
"structure_string": "Ba10 B6 Cl2 O18\n1.0\n5.303673 -7.568199 0.000000\n5.303673 7.568199 0.000000\n0.000000 0.000000 7.990949\nBa B Cl O\n10 6 2 18\ndirect\n0.238759 0.238759 0.000000 Ba\n0.761241 0.761241 0.500000 Ba\n0.995162 0.735865 0.056358 Ba\n0.735865 0.995162 0.943642 Ba\n0.004838 0.264135 0.556358 Ba\n0.264135 0.004838 0.443642 Ba\n0.637016 0.362984 0.250000 Ba\n0.362984 0.637016 0.750000 Ba\n0.358864 0.641136 0.250000 Ba\n0.641136 0.358864 0.750000 Ba\n0.404062 0.984969 0.031378 B\n0.984969 0.404062 0.968622 B\n0.595938 0.015031 0.531378 B\n0.015031 0.595938 0.468622 B\n0.627500 0.627500 0.000000 B\n0.372500 0.372500 0.500000 B\n0.952939 0.047061 0.250000 Cl\n0.047061 0.952939 0.750000 Cl\n0.494674 0.494674 0.000000 O\n0.505326 0.505326 0.500000 O\n0.509345 0.132029 0.992091 O\n0.132029 0.509345 0.007909 O\n0.490655 0.867971 0.492091 O\n0.867971 0.490655 0.507909 O\n0.852307 0.434880 0.014278 O\n0.434880 0.852307 0.985722 O\n0.147693 0.565120 0.514278 O\n0.565120 0.147693 0.485722 O\n0.310428 0.307427 0.652583 O\n0.307427 0.310428 0.347417 O\n0.689572 0.692573 0.152583 O\n0.692573 0.689572 0.847417 O\n0.270220 0.971284 0.119227 O\n0.971284 0.270220 0.880773 O\n0.729780 0.028716 0.619227 O\n0.028716 0.729780 0.380773 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "B-Ba-Cl-O",
"density": 4.651650509920479,
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"volume": 641.5014423665483,
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"formula_full": "Ba10 B6 Cl2 O18",
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},
{
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{
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"structure_string": "Sr4 Ca28 Ti4 Mn28 O96\n1.0\n10.869111 0.000943 -0.002231\n0.001321 15.237402 -0.000925\n-0.002205 -0.000652 10.736634\nSr Ca Ti Mn O\n4 28 4 28 96\ndirect\n0.015410 0.124662 0.498199 Sr\n0.485280 0.376611 0.001797 Sr\n0.234452 0.377227 0.247301 Sr\n0.268157 0.124485 0.254892 Sr\n0.017947 0.124672 0.994386 Ca\n0.022952 0.625167 0.495614 Ca\n0.022758 0.625198 0.996210 Ca\n0.523175 0.124801 0.495837 Ca\n0.523899 0.124931 0.994890 Ca\n0.522923 0.625243 0.495267 Ca\n0.522782 0.625137 0.995768 Ca\n0.478438 0.374918 0.506288 Ca\n0.478862 0.873242 0.004119 Ca\n0.477746 0.875012 0.505502 Ca\n0.977415 0.375962 0.003596 Ca\n0.976566 0.375884 0.504802 Ca\n0.976809 0.873946 0.003815 Ca\n0.977109 0.874077 0.504360 Ca\n0.227047 0.375839 0.743677 Ca\n0.228612 0.872544 0.246099 Ca\n0.227261 0.874100 0.744739 Ca\n0.728845 0.375078 0.247036 Ca\n0.727656 0.374687 0.744708 Ca\n0.727511 0.874920 0.246013 Ca\n0.727314 0.875269 0.744864 Ca\n0.273618 0.124519 0.753862 Ca\n0.272770 0.625352 0.253540 Ca\n0.273359 0.625436 0.754426 Ca\n0.766344 0.124799 0.252948 Ca\n0.772270 0.125052 0.756062 Ca\n0.772648 0.625117 0.254410 Ca\n0.772539 0.624948 0.754811 Ca\n0.996974 0.997034 0.249543 Ti\n0.250472 0.997778 0.997690 Ti\n0.249168 0.250296 0.996603 Ti\n0.995898 0.252267 0.249896 Ti\n0.000055 0.999403 0.750604 Mn\n0.999443 0.502008 0.250855 Mn\n0.999643 0.500376 0.749733 Mn\n0.501184 0.998412 0.251569 Mn\n0.501739 0.000141 0.749827 Mn\n0.502025 0.502183 0.250897 Mn\n0.500485 0.500993 0.747940 Mn\n0.252228 0.998679 0.501725 Mn\n0.249408 0.502474 0.997021 Mn\n0.250125 0.501133 0.502327 Mn\n0.748413 0.998626 0.999483 Mn\n0.748105 0.999302 0.501257 Mn\n0.751939 0.501338 0.000865 Mn\n0.749916 0.500563 0.500448 Mn\n0.251647 0.250370 0.503395 Mn\n0.250243 0.748825 0.998390 Mn\n0.250577 0.749835 0.500377 Mn\n0.749946 0.250128 0.000011 Mn\n0.748043 0.250260 0.501518 Mn\n0.750289 0.750029 0.000129 Mn\n0.749827 0.749780 0.500110 Mn\n0.999845 0.250338 0.750493 Mn\n0.000432 0.748592 0.250676 Mn\n0.999740 0.749842 0.749885 Mn\n0.502500 0.249329 0.251940 Mn\n0.501406 0.248674 0.747958 Mn\n0.500287 0.750181 0.250443 Mn\n0.500656 0.750033 0.749929 Mn\n0.105242 0.266621 0.105095 O\n0.104514 0.271286 0.605992 O\n0.104654 0.770631 0.103281 O\n0.104027 0.770347 0.603009 O\n0.608987 0.266380 0.107353 O\n0.604088 0.269701 0.601973 O\n0.604249 0.770260 0.103282 O\n0.604007 0.770337 0.603017 O\n0.398361 0.232375 0.398723 O\n0.395498 0.230481 0.889209 O\n0.395964 0.729468 0.397013 O\n0.396562 0.729036 0.896648 O\n0.885843 0.235223 0.391763 O\n0.895717 0.230975 0.897748 O\n0.896052 0.728977 0.397322 O\n0.896148 0.729689 0.897093 O\n0.140839 0.237065 0.362122 O\n0.142775 0.231605 0.851780 O\n0.146549 0.729156 0.353124 O\n0.146036 0.729111 0.852554 O\n0.646013 0.229583 0.354737 O\n0.645835 0.230099 0.853187 O\n0.646221 0.729425 0.353105 O\n0.645984 0.729401 0.853021 O\n0.361750 0.263349 0.141260 O\n0.353850 0.269451 0.648536 O\n0.354887 0.770312 0.146389 O\n0.354159 0.770302 0.647097 O\n0.853695 0.269097 0.141666 O\n0.854546 0.270016 0.646314 O\n0.853748 0.770617 0.146688 O\n0.854022 0.770555 0.647090 O\n0.358088 0.487040 0.142693 O\n0.353880 0.481139 0.647522 O\n0.358146 0.980013 0.145568 O\n0.354090 0.979080 0.648200 O\n0.854334 0.479851 0.146434 O\n0.854013 0.479511 0.647053 O\n0.852984 0.980356 0.142046 O\n0.854499 0.979918 0.646313 O\n0.142184 0.011797 0.360496 O\n0.142941 0.017529 0.852500 O\n0.144618 0.522284 0.355114 O\n0.145587 0.521654 0.851737 O\n0.645870 0.019895 0.353609 O\n0.646631 0.020580 0.852364 O\n0.646320 0.521079 0.354330 O\n0.645109 0.519903 0.853928 O\n0.398992 0.018097 0.399213 O\n0.396757 0.018331 0.892080 O\n0.395307 0.520010 0.396717 O\n0.394764 0.522607 0.893594 O\n0.886274 0.014018 0.391652 O\n0.895660 0.018839 0.897829 O\n0.895372 0.521649 0.397569 O\n0.896121 0.520494 0.896974 O\n0.102164 0.482204 0.101768 O\n0.103378 0.480070 0.603682 O\n0.106742 0.981123 0.105928 O\n0.105177 0.978231 0.605312 O\n0.610074 0.484608 0.108775 O\n0.604380 0.480719 0.601990 O\n0.603258 0.978870 0.102008 O\n0.603671 0.979185 0.603005 O\n0.001109 0.378717 0.285127 O\n0.009884 0.375457 0.789260 O\n0.007343 0.871205 0.285161 O\n0.010156 0.874509 0.789555 O\n0.509620 0.375623 0.287707 O\n0.510670 0.375146 0.779009 O\n0.511240 0.874422 0.290373 O\n0.510522 0.874880 0.789635 O\n0.498137 0.123648 0.212055 O\n0.490865 0.124508 0.709361 O\n0.490446 0.626499 0.211652 O\n0.490302 0.625429 0.709538 O\n0.993020 0.124598 0.217829 O\n0.988026 0.124916 0.720185 O\n0.988991 0.625373 0.209980 O\n0.989362 0.625068 0.710340 O\n0.240406 0.124196 0.025246 O\n0.247189 0.124683 0.538373 O\n0.238928 0.625991 0.039223 O\n0.240042 0.625352 0.540243 O\n0.741247 0.124204 0.038398 O\n0.740780 0.124788 0.540336 O\n0.740541 0.625842 0.039030 O\n0.739708 0.625187 0.539918 O\n0.261259 0.375879 0.471095 O\n0.252715 0.377881 0.964686 O\n0.261241 0.874069 0.461072 O\n0.258674 0.872275 0.962948 O\n0.759321 0.375913 0.461948 O\n0.757806 0.375469 0.961017 O\n0.759559 0.874028 0.461369 O\n0.759526 0.874540 0.959787 O\n",
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"updated_at": "2021-11-28T01:36:05.420000Z",
"spacegroup": 1
},
{
"id": "mp-1093657",
"created_at": "2022-09-04T14:43:18.402741Z",
"structure_string": "Sc1 Be1 Pt2\n1.0\n-4.471387 5.629834 7.959248\n4.471387 -5.629834 7.959248\n4.471387 5.629834 -7.959248\nSc Be Pt\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Be\n0.000000 0.243312 0.243312 Pt\n0.000000 0.756688 0.756688 Pt\n",
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"spacegroup": 71
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{
"id": "mp-1028434",
"created_at": "2022-09-04T14:43:18.404192Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n1.691750 -2.930197 0.000000\n1.691750 2.930197 0.000000\n0.000000 0.000000 38.474381\nTe Mo W Se\n2 2 2 6\ndirect\n0.333333 0.666667 0.706636 Te\n0.333333 0.666667 0.608436 Te\n0.333333 0.666667 0.093924 Mo\n0.666667 0.333333 0.281798 Mo\n0.333333 0.666667 0.469646 W\n0.666667 0.333333 0.657546 W\n0.333333 0.666667 0.324840 Se\n0.666667 0.333333 0.050890 Se\n0.666667 0.333333 0.426521 Se\n0.666667 0.333333 0.136966 Se\n0.666667 0.333333 0.512796 Se\n0.333333 0.666667 0.238750 Se\n",
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{
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"updated_at": "2021-11-28T01:36:03.991000Z",
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]
}