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{
"id": "mp-1191072",
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"structure_string": "Ba2 Ga8 Se14\n1.0\n6.650097 0.000000 0.000000\n0.000000 7.770786 0.000000\n0.000000 7.755679 12.825570\nBa Ga Se\n2 8 14\ndirect\n0.353084 0.564044 0.453707 Ba\n0.646916 0.564044 0.953707 Ba\n0.166091 0.007101 0.759406 Ga\n0.833909 0.007101 0.259406 Ga\n0.008227 0.000118 0.499841 Ga\n0.991773 0.000118 0.999841 Ga\n0.158499 0.492454 0.772244 Ga\n0.841501 0.492454 0.272244 Ga\n0.363251 0.237405 0.274811 Ga\n0.636749 0.237405 0.774811 Ga\n0.149858 0.783947 0.945872 Se\n0.850142 0.783947 0.445872 Se\n0.361512 0.005574 0.460704 Se\n0.638488 0.005574 0.960704 Se\n0.108960 0.328761 0.957089 Se\n0.891040 0.328761 0.457089 Se\n0.017729 0.328762 0.190966 Se\n0.982271 0.328762 0.690966 Se\n0.509466 0.098275 0.177273 Se\n0.490534 0.098275 0.677273 Se\n0.495711 0.568390 0.220292 Se\n0.504289 0.568390 0.720292 Se\n0.029100 0.817089 0.195756 Se\n0.970900 0.817089 0.695756 Se\n",
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{
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"structure_string": "K4 Te4 F20\n1.0\n4.917081 0.000000 0.000000\n0.000000 9.432406 0.000000\n0.000000 0.000000 11.501892\nK Te F\n4 4 20\ndirect\n0.510532 0.250000 0.000000 K\n0.489468 0.750000 0.500000 K\n0.489468 0.750000 0.000000 K\n0.510532 0.250000 0.500000 K\n0.125143 0.061260 0.250000 Te\n0.125143 0.438740 0.750000 Te\n0.874857 0.561260 0.250000 Te\n0.874857 0.938740 0.750000 Te\n0.607669 0.790099 0.750000 F\n0.607669 0.709901 0.250000 F\n0.392331 0.290099 0.750000 F\n0.392331 0.209901 0.250000 F\n0.972516 0.187718 0.373858 F\n0.972516 0.312282 0.626142 F\n0.027484 0.687718 0.126142 F\n0.027484 0.812282 0.873858 F\n0.378225 0.988579 0.126722 F\n0.378225 0.511421 0.873278 F\n0.621775 0.488579 0.373278 F\n0.621775 0.011421 0.626722 F\n0.621775 0.011421 0.873278 F\n0.621775 0.488579 0.126722 F\n0.378225 0.511421 0.626722 F\n0.378225 0.988579 0.373278 F\n0.972516 0.187718 0.126142 F\n0.972516 0.312282 0.873858 F\n0.027484 0.687718 0.373858 F\n0.027484 0.812282 0.626142 F\n",
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"formula_full": "K4 Te4 F20",
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"updated_at": "2021-11-28T01:38:16.955000Z",
"spacegroup": 57
},
{
"id": "mp-1188528",
"created_at": "2022-09-04T14:47:56.412457Z",
"structure_string": "Na4 Nb4 O12\n1.0\n0.000000 0.000000 5.548767\n5.611880 0.000000 0.000000\n0.000000 8.026171 0.000000\nNa Nb O\n4 4 12\ndirect\n0.496948 0.989195 0.260716 Na\n0.503052 0.010805 0.760716 Na\n0.996948 0.510805 0.760716 Na\n0.003052 0.489195 0.260716 Na\n0.502044 0.512731 0.014353 Nb\n0.497956 0.487269 0.514353 Nb\n0.002044 0.987269 0.514353 Nb\n0.997956 0.012731 0.014353 Nb\n0.935083 0.009569 0.246012 O\n0.064917 0.990431 0.746012 O\n0.435083 0.490431 0.746012 O\n0.564917 0.509569 0.246012 O\n0.212575 0.706482 0.028073 O\n0.787425 0.293518 0.528073 O\n0.712575 0.793518 0.528073 O\n0.287425 0.206482 0.028073 O\n0.780429 0.273651 0.962747 O\n0.219571 0.726349 0.462747 O\n0.280429 0.226349 0.462747 O\n0.719571 0.773651 0.962747 O\n",
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"spacegroup": 33
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{
"id": "mp-15395",
"created_at": "2022-09-04T14:47:56.418037Z",
"structure_string": "Cs4 Be4 P4 O16\n1.0\n5.193219 0.000000 0.000000\n0.000000 8.850491 0.000000\n0.000000 0.000000 8.947635\nCs Be P O\n4 4 4 16\ndirect\n0.250000 0.508046 0.694024 Cs\n0.750000 0.491954 0.305976 Cs\n0.250000 0.008046 0.805976 Cs\n0.750000 0.991954 0.194024 Cs\n0.750000 0.172752 0.590440 Be\n0.250000 0.827248 0.409560 Be\n0.750000 0.672752 0.909560 Be\n0.250000 0.327248 0.090440 Be\n0.750000 0.317779 0.916050 P\n0.250000 0.682221 0.083950 P\n0.750000 0.817779 0.583950 P\n0.250000 0.182221 0.416050 P\n0.750000 0.490180 0.896525 O\n0.250000 0.509820 0.103475 O\n0.750000 0.990180 0.603475 O\n0.250000 0.009820 0.396525 O\n0.992265 0.764943 0.496661 O\n0.492265 0.235057 0.503339 O\n0.507735 0.264943 0.003339 O\n0.007735 0.735057 0.996661 O\n0.007735 0.235057 0.503339 O\n0.507735 0.764943 0.496661 O\n0.492265 0.735057 0.996661 O\n0.992265 0.264943 0.003339 O\n0.250000 0.258823 0.261561 O\n0.750000 0.741177 0.738439 O\n0.250000 0.758823 0.238439 O\n0.750000 0.241177 0.761561 O\n",
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"elements": [
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"density": 3.825971354700895,
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"volume": 411.25601388131605,
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"formula_full": "Cs4 Be4 P4 O16",
"formula_reduced": "CsBePO4",
"formula_anonymous": "ABCD4",
"energy": -199.74331601,
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{
"id": "mp-1201347",
"created_at": "2022-09-04T14:47:56.908465Z",
"structure_string": "Nd4 Ga32 Fe8\n1.0\n0.000000 0.000000 -4.043260\n0.000000 -12.689294 0.000000\n-14.364176 0.000000 0.000000\nNd Ga Fe\n4 32 8\ndirect\n0.000000 0.842681 0.181286 Nd\n0.000000 0.157319 0.818714 Nd\n0.000000 0.657319 0.681286 Nd\n0.000000 0.342681 0.318714 Nd\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.738737 0.327081 Ga\n0.500000 0.261263 0.672919 Ga\n0.500000 0.761263 0.827081 Ga\n0.500000 0.238737 0.172919 Ga\n0.500000 0.950700 0.319362 Ga\n0.500000 0.049300 0.680638 Ga\n0.500000 0.549300 0.819362 Ga\n0.500000 0.450700 0.180638 Ga\n0.500000 0.663106 0.121010 Ga\n0.500000 0.336894 0.878990 Ga\n0.500000 0.836894 0.621010 Ga\n0.500000 0.163106 0.378990 Ga\n0.000000 0.835654 0.453902 Ga\n0.000000 0.164346 0.546098 Ga\n0.000000 0.664346 0.953902 Ga\n0.000000 0.335654 0.046098 Ga\n0.000000 0.597819 0.244858 Ga\n0.000000 0.402181 0.755142 Ga\n0.000000 0.902181 0.744858 Ga\n0.000000 0.097819 0.255142 Ga\n0.500000 0.831429 0.010608 Ga\n0.500000 0.168571 0.989392 Ga\n0.500000 0.668571 0.510608 Ga\n0.500000 0.331429 0.489392 Ga\n0.500000 0.525371 0.366278 Ga\n0.500000 0.474629 0.633722 Ga\n0.500000 0.974629 0.866278 Ga\n0.500000 0.025371 0.133722 Ga\n0.000000 0.650952 0.402730 Fe\n0.000000 0.349048 0.597270 Fe\n0.000000 0.849048 0.902730 Fe\n0.000000 0.150952 0.097270 Fe\n0.000000 0.534497 0.091215 Fe\n0.000000 0.465503 0.908785 Fe\n0.000000 0.965503 0.591215 Fe\n0.000000 0.034497 0.408785 Fe\n",
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{
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"structure_string": "Pr3 Cd33\n1.0\n9.468073 0.000000 0.000000\n0.000000 9.468073 0.000000\n0.000000 0.000000 9.468073\nPr Cd\n3 33\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.500000 0.000000 Pr\n0.500000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Cd\n0.155447 0.155447 0.844553 Cd\n0.155447 0.844553 0.155447 Cd\n0.844553 0.155447 0.155447 Cd\n0.844553 0.844553 0.844553 Cd\n0.844553 0.844553 0.155447 Cd\n0.844553 0.155447 0.844553 Cd\n0.155447 0.844553 0.844553 Cd\n0.155447 0.155447 0.155447 Cd\n0.345474 0.345474 0.000000 Cd\n0.345474 0.000000 0.654526 Cd\n0.000000 0.345474 0.654526 Cd\n0.345474 0.654526 0.000000 Cd\n0.345474 0.000000 0.345474 Cd\n0.000000 0.654526 0.345474 Cd\n0.654526 0.345474 0.000000 Cd\n0.654526 0.000000 0.345474 Cd\n0.000000 0.345474 0.345474 Cd\n0.654526 0.654526 0.000000 Cd\n0.654526 0.000000 0.654526 Cd\n0.000000 0.654526 0.654526 Cd\n0.265484 0.265484 0.500000 Cd\n0.265484 0.500000 0.734516 Cd\n0.500000 0.265484 0.734516 Cd\n0.265484 0.734516 0.500000 Cd\n0.265484 0.500000 0.265484 Cd\n0.500000 0.734516 0.265484 Cd\n0.734516 0.265484 0.500000 Cd\n0.734516 0.500000 0.265484 Cd\n0.500000 0.265484 0.265484 Cd\n0.734516 0.734516 0.500000 Cd\n0.734516 0.500000 0.734516 Cd\n0.500000 0.734516 0.734516 Cd\n",
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{
"id": "mp-1194419",
"created_at": "2022-09-04T14:47:56.300146Z",
"structure_string": "Ba2 S10 O16\n1.0\n-5.374083 0.000000 0.000000\n-0.112910 -10.515765 0.000000\n1.530413 3.650961 10.984413\nBa S O\n2 10 16\ndirect\n0.253934 0.786911 0.101040 Ba\n0.746066 0.213089 0.898960 Ba\n0.187617 0.774413 0.631916 S\n0.812383 0.225587 0.368084 S\n0.414217 0.621960 0.644758 S\n0.585783 0.378040 0.355242 S\n0.195779 0.459752 0.631543 S\n0.804221 0.540248 0.368457 S\n0.251480 0.920723 0.815226 S\n0.748520 0.079277 0.184774 S\n0.249252 0.449119 0.817342 S\n0.750748 0.550881 0.182658 S\n0.522040 0.949088 0.844371 O\n0.477960 0.050912 0.155629 O\n0.107136 0.031584 0.790985 O\n0.892864 0.968416 0.209015 O\n0.143352 0.859031 0.893659 O\n0.856648 0.140969 0.106341 O\n0.519520 0.437229 0.847257 O\n0.480480 0.562771 0.152743 O\n0.103865 0.323544 0.795289 O\n0.896135 0.676456 0.204711 O\n0.142643 0.568577 0.893418 O\n0.857357 0.431423 0.106582 O\n0.737817 0.757932 0.016789 O\n0.262183 0.242068 0.983211 O\n0.404683 0.868695 0.367613 O\n0.595317 0.131305 0.632387 O\n",
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{
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"structure_string": "Nb8 Ni2 S16\n1.0\n3.342651 -5.789641 0.000000\n3.342651 5.789641 0.000000\n0.000000 0.000000 11.950121\nNb Ni S\n8 2 16\ndirect\n0.000000 0.000000 0.250000 Nb\n0.000000 0.000000 0.750000 Nb\n0.506012 0.012023 0.250000 Nb\n0.987977 0.493988 0.250000 Nb\n0.506012 0.493988 0.250000 Nb\n0.493988 0.987977 0.750000 Nb\n0.012023 0.506012 0.750000 Nb\n0.493988 0.506012 0.750000 Nb\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.333333 0.666667 0.885036 S\n0.666667 0.333333 0.114964 S\n0.666667 0.333333 0.385036 S\n0.333333 0.666667 0.614964 S\n0.832606 0.665212 0.880928 S\n0.334788 0.167394 0.880928 S\n0.832606 0.167394 0.880928 S\n0.167394 0.334788 0.119072 S\n0.665212 0.832606 0.119072 S\n0.167394 0.832606 0.119072 S\n0.167394 0.334788 0.380928 S\n0.665212 0.832606 0.380928 S\n0.167394 0.832606 0.380928 S\n0.832606 0.665212 0.619072 S\n0.334788 0.167394 0.619072 S\n0.832606 0.167394 0.619072 S\n",
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{
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"structure_string": "Mn4 Bi3 N1 O15\n1.0\n5.031368 0.000000 0.000000\n-2.515684 4.357292 0.000000\n0.000000 0.000000 13.331968\nMn Bi N O\n4 3 1 15\ndirect\n0.333333 0.666667 0.216405 Mn\n0.666667 0.333333 0.216085 Mn\n0.666667 0.333333 0.847968 Mn\n0.333333 0.666667 0.847513 Mn\n0.000000 0.000000 0.031274 Bi\n0.000000 0.000000 0.383718 Bi\n0.000000 0.000000 0.679645 Bi\n0.666667 0.333333 0.535566 N\n0.376172 0.999707 0.924078 O\n0.519531 0.477578 0.535630 O\n0.634171 0.633585 0.299437 O\n0.000237 0.624800 0.140378 O\n0.623535 0.623828 0.924078 O\n0.000293 0.376465 0.924078 O\n0.365851 0.365214 0.765085 O\n0.999414 0.365829 0.299437 O\n0.522422 0.041953 0.535630 O\n0.999363 0.634149 0.765085 O\n0.366415 0.000586 0.299437 O\n0.634786 0.000637 0.765085 O\n0.375200 0.375437 0.140378 O\n0.624563 0.999763 0.140378 O\n0.958047 0.480469 0.535630 O\n",
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