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{
"id": "mp-1191072",
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{
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"spacegroup": 71
},
{
"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",
"nsites": 20,
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"elements": [
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"volume": 249.92705556551934,
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"formula_full": "Na4 Nb4 O12",
"formula_reduced": "NaNbO3",
"formula_anonymous": "ABC3",
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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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"P",
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"formula_full": "Cs4 Be4 P4 O16",
"formula_reduced": "CsBePO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:38:17.848000Z",
"spacegroup": 62
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{
"id": "mp-1216726",
"created_at": "2022-09-04T14:47:56.420542Z",
"structure_string": "Tm2 Fe1 Ge4\n1.0\n0.000000 0.000000 4.134316\n4.166112 0.000000 0.000000\n2.083056 7.686501 0.000000\nTm Fe Ge\n2 1 4\ndirect\n0.250000 0.898051 0.203899 Tm\n0.750000 0.103123 0.793755 Tm\n0.250000 0.694701 0.610597 Fe\n0.250000 0.546138 0.907724 Ge\n0.750000 0.433847 0.132306 Ge\n0.250000 0.261488 0.477025 Ge\n0.750000 0.759653 0.480695 Ge\n",
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"chemical_system": "Fe-Ge-Tm",
"density": 8.58253277611041,
"density_atomic": 0.0528730961536373,
"volume": 132.3924738521001,
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"formula_full": "Tm2 Fe1 Ge4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:22.282000Z",
"spacegroup": 38
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{
"id": "mp-1111780",
"created_at": "2022-09-04T14:47:56.421487Z",
"structure_string": "Cs1 Rb2 Gd1 Cl6\n1.0\n0.000000 5.937263 5.937263\n5.937263 0.000000 5.937263\n5.937263 5.937263 0.000000\nCs Rb Gd Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Gd\n0.775216 0.224784 0.224784 Cl\n0.224784 0.224784 0.775216 Cl\n0.224784 0.775216 0.775216 Cl\n0.224784 0.775216 0.224784 Cl\n0.775216 0.224784 0.775216 Cl\n0.775216 0.775216 0.224784 Cl\n",
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"Cl"
],
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"volume": 418.5900076650565,
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"formula_full": "Cs1 Rb2 Gd1 Cl6",
"formula_reduced": "CsRb2GdCl6",
"formula_anonymous": "ABC2D6",
"energy": -52.19913632999999,
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{
"id": "mp-1185337",
"created_at": "2022-09-04T14:47:58.957675Z",
"structure_string": "Li1 Hg3\n1.0\n-2.322143 2.322143 4.299339\n2.322143 -2.322143 4.299339\n2.322143 2.322143 -4.299339\nLi Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
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"spacegroup": 139
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{
"id": "mp-1192540",
"created_at": "2022-09-04T14:47:56.423017Z",
"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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"created_at": "2022-09-04T14:47:56.431572Z",
"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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{
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"structure_string": "Mn6 O8 F4\n1.0\n5.502988 0.000000 0.000000\n1.373043 5.349135 0.000000\n1.936745 1.449147 6.561405\nMn O F\n6 8 4\ndirect\n0.500000 0.500000 0.500000 Mn\n0.189572 0.141324 0.333068 Mn\n0.500000 0.500000 0.000000 Mn\n0.190683 0.156884 0.826981 Mn\n0.809317 0.843116 0.173019 Mn\n0.810428 0.858676 0.666932 Mn\n0.720426 0.744209 0.962475 O\n0.409567 0.379950 0.297562 O\n0.069771 0.067856 0.625273 O\n0.930229 0.932144 0.374727 O\n0.590433 0.620050 0.702438 O\n0.279574 0.255791 0.037525 O\n0.466470 0.849064 0.333964 O\n0.533530 0.150936 0.666036 O\n0.890111 0.442797 0.330100 F\n0.170249 0.794313 0.017667 F\n0.829751 0.205687 0.982333 F\n0.109889 0.557203 0.669900 F\n",
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{
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"structure_string": "Li4 P8 W4 O32\n1.0\n8.836255 0.000000 0.000000\n0.000000 4.895611 0.000000\n0.000000 0.526935 15.612368\nLi P W O\n4 8 4 32\ndirect\n0.805265 0.461538 0.569751 Li\n0.305265 0.538462 0.930249 Li\n0.694735 0.461538 0.069751 Li\n0.194735 0.538462 0.430249 Li\n0.215067 0.109377 0.577847 P\n0.606522 0.148259 0.766493 P\n0.284933 0.109377 0.077847 P\n0.893478 0.148259 0.266493 P\n0.106522 0.851741 0.733507 P\n0.715067 0.890623 0.922153 P\n0.393478 0.851741 0.233507 P\n0.784933 0.890623 0.422153 P\n0.940771 0.376672 0.843718 W\n0.559229 0.376672 0.343718 W\n0.440771 0.623328 0.656282 W\n0.059229 0.623328 0.156282 W\n0.579061 0.007747 0.859835 O\n0.066442 0.051809 0.802507 O\n0.821412 0.140359 0.934006 O\n0.920939 0.007747 0.359835 O\n0.143750 0.219805 0.497223 O\n0.773674 0.229012 0.758034 O\n0.433558 0.051809 0.302507 O\n0.678588 0.140359 0.434006 O\n0.356250 0.219805 0.997223 O\n0.726326 0.229012 0.258034 O\n0.292302 0.321504 0.633454 O\n0.500590 0.398729 0.766459 O\n0.594711 0.501959 0.595811 O\n0.207698 0.321504 0.133454 O\n0.999410 0.398729 0.266459 O\n0.094711 0.498041 0.904189 O\n0.905289 0.501959 0.095811 O\n0.000590 0.601271 0.733541 O\n0.792302 0.678496 0.866546 O\n0.405289 0.498041 0.404189 O\n0.499410 0.601271 0.233541 O\n0.707698 0.678496 0.366546 O\n0.273674 0.770988 0.741966 O\n0.643750 0.780195 0.002777 O\n0.321412 0.859641 0.565994 O\n0.566442 0.948191 0.697493 O\n0.226326 0.770988 0.241966 O\n0.856250 0.780195 0.502777 O\n0.079061 0.992253 0.640165 O\n0.178588 0.859641 0.065994 O\n0.933558 0.948191 0.197493 O\n0.420939 0.992253 0.140165 O\n",
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"elements": [
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"formula_full": "Li4 P8 W4 O32",
"formula_reduced": "LiP2WO8",
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"updated_at": "2021-11-28T01:38:22.905000Z",
"spacegroup": 14
},
{
"id": "mp-1210426",
"created_at": "2022-09-04T14:47:56.121296Z",
"structure_string": "Na8 Ca8 Ti8 Si8 O44 F6\n1.0\n5.121623 5.121606 0.000000\n-5.121623 5.121606 0.000000\n0.000000 2.576913 20.400467\nNa Ca Ti Si O F\n8 8 8 8 44 6\ndirect\n0.445908 0.325506 0.696213 Na\n0.554092 0.674494 0.303787 Na\n0.674494 0.554092 0.803787 Na\n0.325506 0.445908 0.196213 Na\n0.674607 0.044561 0.803975 Na\n0.325393 0.955439 0.196025 Na\n0.955439 0.325393 0.696025 Na\n0.044561 0.674607 0.303975 Na\n0.233535 0.103045 0.566928 Ca\n0.766465 0.896955 0.433072 Ca\n0.896955 0.766465 0.933072 Ca\n0.103045 0.233535 0.066928 Ca\n0.232735 0.613062 0.569545 Ca\n0.767265 0.386938 0.430455 Ca\n0.386938 0.767265 0.930455 Ca\n0.613062 0.232735 0.069545 Ca\n0.451666 0.830212 0.685091 Ti\n0.548334 0.169788 0.314909 Ti\n0.169788 0.548334 0.814909 Ti\n0.830212 0.451666 0.185091 Ti\n0.169821 0.044422 0.815085 Ti\n0.830179 0.955578 0.184915 Ti\n0.955578 0.830179 0.684915 Ti\n0.044422 0.169821 0.315085 Ti\n0.423356 0.271110 0.915734 Si\n0.576644 0.728890 0.084266 Si\n0.728890 0.576644 0.584266 Si\n0.271110 0.423356 0.415734 Si\n0.728729 0.131377 0.583950 Si\n0.271271 0.868623 0.416050 Si\n0.868623 0.271271 0.916050 Si\n0.131377 0.728729 0.083950 Si\n0.529008 0.043673 0.617282 O\n0.470992 0.956327 0.382718 O\n0.956327 0.470992 0.882718 O\n0.043673 0.529008 0.117282 O\n0.747983 0.124359 0.505264 O\n0.252017 0.875641 0.494736 O\n0.875641 0.252017 0.994736 O\n0.124359 0.747983 0.005264 O\n0.529088 0.647546 0.617586 O\n0.470912 0.352454 0.382414 O\n0.352454 0.470912 0.882414 O\n0.647546 0.529088 0.117586 O\n0.002023 0.997977 0.750000 O\n0.997977 0.002023 0.250000 O\n0.212953 0.838890 0.647675 O\n0.787047 0.161110 0.352325 O\n0.161110 0.787047 0.852325 O\n0.838890 0.212953 0.147675 O\n0.623703 0.748356 0.005284 O\n0.376297 0.251644 0.994716 O\n0.251644 0.376297 0.494716 O\n0.748356 0.623703 0.505284 O\n0.371874 0.628126 0.750000 O\n0.628126 0.371874 0.250000 O\n0.650886 0.275458 0.896900 O\n0.349114 0.724542 0.103100 O\n0.724542 0.349114 0.603100 O\n0.275458 0.650886 0.396900 O\n0.371958 0.997988 0.750107 O\n0.628042 0.002012 0.249893 O\n0.002012 0.628042 0.749893 O\n0.997988 0.371958 0.250107 O\n0.696160 0.822497 0.714099 O\n0.303840 0.177503 0.285901 O\n0.177503 0.303840 0.785901 O\n0.822497 0.696160 0.214099 O\n0.352224 0.088053 0.882554 O\n0.647776 0.911947 0.117446 O\n0.911947 0.647776 0.617446 O\n0.088053 0.352224 0.382554 O\n0.912283 0.043408 0.617039 O\n0.087717 0.956592 0.382961 O\n0.956592 0.087717 0.882961 O\n0.043408 0.912283 0.117039 O\n0.687239 0.312761 0.750000 F\n0.312761 0.687239 0.250000 F\n0.659348 0.782573 0.869310 F\n0.340652 0.217427 0.130690 F\n0.217427 0.340652 0.630690 F\n0.782573 0.659348 0.369310 F\n",
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"elements": [
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"density": 2.9946834318971534,
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"volume": 1070.246651224121,
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"formula_full": "Na8 Ca8 Ti8 Si8 O44 F6",
"formula_reduced": "Na4Ca4Ti4Si4O22F3",
"formula_anonymous": "A3B4C4D4E4F22",
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"updated_at": "2021-11-28T01:38:18.535000Z",
"spacegroup": 15
}
]
}