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{
"id": "mp-697075",
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"structure_string": "Ti12 Zn12 N4\n1.0\n0.000000 5.756802 5.756802\n5.756802 0.000000 5.756802\n5.756802 5.756802 0.000000\nTi Zn N\n12 12 4\ndirect\n0.821453 0.821453 0.178547 Ti\n0.178547 0.178547 0.821453 Ti\n0.821453 0.178547 0.821453 Ti\n0.178547 0.821453 0.178547 Ti\n0.178547 0.821453 0.821453 Ti\n0.821453 0.178547 0.178547 Ti\n0.428547 0.428547 0.071453 Ti\n0.071453 0.071453 0.428547 Ti\n0.428547 0.071453 0.428547 Ti\n0.071453 0.428547 0.071453 Ti\n0.071453 0.428547 0.428547 Ti\n0.428547 0.071453 0.071453 Ti\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.755478 0.414841 0.414841 Zn\n0.414841 0.755478 0.414841 Zn\n0.414841 0.414841 0.755478 Zn\n0.414841 0.414841 0.414841 Zn\n0.494522 0.835159 0.835159 Zn\n0.835159 0.494522 0.835159 Zn\n0.835159 0.835159 0.494522 Zn\n0.835159 0.835159 0.835159 Zn\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
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{
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"structure_string": "Ca5 B3 O9 F1\n1.0\n8.116282 4.099035 0.000000\n-8.116282 4.099035 0.000000\n0.000000 0.665821 3.509739\nCa B O F\n5 3 9 1\ndirect\n0.738021 0.382316 0.996046 Ca\n0.065157 0.301492 0.652148 Ca\n0.301492 0.065157 0.652148 Ca\n0.382316 0.738021 0.996046 Ca\n0.793057 0.793057 0.363255 Ca\n0.680389 0.073223 0.406810 B\n0.440521 0.440521 0.035676 B\n0.073223 0.680389 0.406810 B\n0.612469 0.612469 0.948864 O\n0.593643 0.885050 0.421226 O\n0.280048 0.428170 0.079867 O\n0.858647 0.205200 0.205494 O\n0.428170 0.280048 0.079867 O\n0.205200 0.858647 0.205494 O\n0.592219 0.136992 0.590033 O\n0.136992 0.592219 0.590033 O\n0.885050 0.593643 0.421226 O\n0.999786 0.999786 0.751355 F\n",
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"formula_full": "Ca5 B3 O9 F1",
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"updated_at": "2021-11-28T01:36:31.072000Z",
"spacegroup": 8
},
{
"id": "mp-1078391",
"created_at": "2022-09-04T14:44:10.110119Z",
"structure_string": "Ca1 Zn1 C2 O6\n1.0\n5.622344 -2.433015 0.000000\n5.622344 2.433015 0.000000\n4.569480 0.000000 4.080461\nCa Zn C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zn\n0.242541 0.242541 0.242541 C\n0.757459 0.757459 0.757459 C\n0.494747 0.964090 0.273567 O\n0.964090 0.273567 0.494747 O\n0.273567 0.494747 0.964090 O\n0.505253 0.035910 0.726433 O\n0.035910 0.726433 0.505253 O\n0.726433 0.505253 0.035910 O\n",
"nsites": 10,
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"Zn",
"C",
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],
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"volume": 111.63527012922435,
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"formula_full": "Ca1 Zn1 C2 O6",
"formula_reduced": "CaZn(CO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
},
{
"id": "mp-1196529",
"created_at": "2022-09-04T14:44:13.940619Z",
"structure_string": "Na12 W12 Se4 O50\n1.0\n3.704394 21.546607 0.000000\n-3.704394 21.546607 0.000000\n0.000000 1.000966 6.829125\nNa W Se O\n12 12 4 50\ndirect\n0.996033 0.235565 0.489141 Na\n0.764435 0.003967 0.510859 Na\n0.841140 0.084762 0.770516 Na\n0.915238 0.158860 0.229484 Na\n0.417611 0.654643 0.185070 Na\n0.345357 0.582389 0.814930 Na\n0.065516 0.291625 0.739379 Na\n0.708375 0.934484 0.260621 Na\n0.689811 0.813804 0.047547 Na\n0.186196 0.310189 0.952453 Na\n0.341636 0.022285 0.240767 Na\n0.977715 0.658364 0.759233 Na\n0.747391 0.469032 0.965193 W\n0.530968 0.252609 0.034807 W\n0.675032 0.415652 0.698741 W\n0.584348 0.324968 0.301259 W\n0.235000 0.981677 0.966709 W\n0.018323 0.765000 0.033291 W\n0.174545 0.916477 0.699155 W\n0.083523 0.825455 0.300845 W\n0.566167 0.796731 0.767808 W\n0.203269 0.433833 0.232192 W\n0.405919 0.096353 0.474829 W\n0.903647 0.594081 0.525171 W\n0.493263 0.734708 0.501884 Se\n0.265292 0.506737 0.498116 Se\n0.926465 0.452131 0.232080 Se\n0.547869 0.073535 0.767920 Se\n0.805767 0.418131 0.210259 O\n0.581869 0.194233 0.789741 O\n0.738479 0.391470 0.963570 O\n0.608530 0.261521 0.036430 O\n0.483631 0.719788 0.013155 O\n0.280212 0.516369 0.986845 O\n0.002502 0.236782 0.855994 O\n0.763218 0.997498 0.144006 O\n0.720294 0.582986 0.859244 O\n0.417014 0.279706 0.140756 O\n0.668310 0.534454 0.650924 O\n0.465546 0.331690 0.349076 O\n0.939719 0.180978 0.647751 O\n0.819022 0.060281 0.352249 O\n0.371753 0.106609 0.237079 O\n0.893391 0.628247 0.762921 O\n0.423321 0.664262 0.794064 O\n0.335738 0.576679 0.205936 O\n0.682229 0.328281 0.778613 O\n0.671719 0.317771 0.221387 O\n0.293993 0.907623 0.654205 O\n0.092377 0.706007 0.345795 O\n0.579775 0.823082 0.976800 O\n0.176918 0.420225 0.023200 O\n0.086414 0.924421 0.777789 O\n0.075579 0.913586 0.222211 O\n0.525590 0.782079 0.505948 O\n0.217921 0.474410 0.494052 O\n0.151896 0.978389 0.968648 O\n0.021611 0.848104 0.031352 O\n0.187374 0.040155 0.210485 O\n0.959845 0.812626 0.789515 O\n0.230165 0.864919 0.445091 O\n0.135081 0.769835 0.554909 O\n0.051488 0.294652 0.414138 O\n0.705348 0.948512 0.585862 O\n0.623925 0.470711 0.444513 O\n0.529289 0.376075 0.555487 O\n0.372039 0.215700 0.376171 O\n0.784300 0.627961 0.623829 O\n0.673531 0.844763 0.423726 O\n0.155237 0.326469 0.576274 O\n0.345892 0.959262 0.859313 O\n0.040738 0.654108 0.140687 O\n0.076230 0.314162 0.038364 O\n0.685838 0.923770 0.961636 O\n0.426882 0.991410 0.609135 O\n0.008590 0.573118 0.390865 O\n0.938287 0.522555 0.266637 O\n0.477445 0.061713 0.733363 O\n",
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"formula_full": "Na12 W12 Se4 O50",
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"updated_at": "2021-11-28T01:36:31.061000Z",
"spacegroup": 5
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{
"id": "mp-18926",
"created_at": "2022-09-04T14:44:18.426648Z",
"structure_string": "La6 Ni4 O14\n1.0\n2.803136 -10.156490 0.000000\n2.803136 10.156490 0.000000\n0.000000 0.000000 5.457088\nLa Ni O\n6 4 14\ndirect\n0.583429 0.944013 0.250000 La\n0.416571 0.055987 0.750000 La\n0.944013 0.583429 0.250000 La\n0.055987 0.416571 0.750000 La\n0.750626 0.750626 0.250000 La\n0.249374 0.249374 0.750000 La\n0.350408 0.155508 0.250000 Ni\n0.649592 0.844492 0.750000 Ni\n0.155508 0.350408 0.250000 Ni\n0.844492 0.649592 0.750000 Ni\n0.085382 0.914618 0.000000 O\n0.914618 0.085382 0.500000 O\n0.914618 0.085382 0.000000 O\n0.085382 0.914618 0.500000 O\n0.611730 0.388270 0.500000 O\n0.388270 0.611730 0.000000 O\n0.388270 0.611730 0.500000 O\n0.611730 0.388270 0.000000 O\n0.397023 0.987346 0.250000 O\n0.602977 0.012654 0.750000 O\n0.673615 0.673615 0.750000 O\n0.326385 0.326385 0.250000 O\n0.012654 0.602977 0.750000 O\n0.987346 0.397023 0.250000 O\n",
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{
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"structure_string": "P4 W16 O56\n1.0\n5.414169 0.000000 0.000000\n0.000000 6.699330 0.000000\n0.000000 0.000000 30.369807\nP W O\n4 16 56\ndirect\n0.236744 0.282956 0.713285 P\n0.263256 0.717044 0.213285 P\n0.763256 0.782956 0.786715 P\n0.736744 0.217044 0.286715 P\n0.758125 0.425117 0.871481 W\n0.741875 0.574883 0.371481 W\n0.756887 0.086313 0.974231 W\n0.244690 0.246968 0.424249 W\n0.244025 0.912707 0.320882 W\n0.743113 0.913687 0.474231 W\n0.243113 0.586313 0.525769 W\n0.258125 0.074883 0.128519 W\n0.755310 0.746968 0.075751 W\n0.744690 0.253032 0.575751 W\n0.255310 0.753032 0.924249 W\n0.744025 0.587293 0.679118 W\n0.256887 0.413687 0.025769 W\n0.241875 0.925117 0.628519 W\n0.255975 0.087293 0.820882 W\n0.755975 0.412707 0.179118 W\n0.471515 0.101038 0.603264 O\n0.011862 0.741867 0.661074 O\n0.030191 0.571632 0.892034 O\n0.756596 0.253636 0.920005 O\n0.244039 0.094279 0.684511 O\n0.256596 0.246364 0.079995 O\n0.530191 0.928368 0.107966 O\n0.743475 0.082295 0.526353 O\n0.014342 0.730839 0.343105 O\n0.987496 0.391564 0.707840 O\n0.483199 0.932369 0.950135 O\n0.012504 0.891564 0.792160 O\n0.982047 0.901098 0.945316 O\n0.955748 0.078772 0.297322 O\n0.455748 0.421228 0.702678 O\n0.030084 0.234337 0.997600 O\n0.469916 0.765663 0.497600 O\n0.044252 0.578772 0.202678 O\n0.244736 0.074015 0.370183 O\n0.243475 0.417705 0.473647 O\n0.256525 0.582295 0.973647 O\n0.739154 0.720216 0.738044 O\n0.743404 0.746364 0.420005 O\n0.514342 0.769161 0.656895 O\n0.969809 0.071632 0.607966 O\n0.755961 0.594279 0.815489 O\n0.756525 0.917705 0.026353 O\n0.983199 0.567631 0.049865 O\n0.016801 0.067631 0.450135 O\n0.243404 0.753636 0.579995 O\n0.469809 0.428368 0.392034 O\n0.985658 0.230839 0.156895 O\n0.028485 0.898962 0.103264 O\n0.487496 0.108436 0.292160 O\n0.544252 0.921228 0.797322 O\n0.017953 0.401098 0.554684 O\n0.528485 0.601038 0.896736 O\n0.482047 0.598902 0.054684 O\n0.485658 0.269161 0.843105 O\n0.260846 0.220216 0.761956 O\n0.239154 0.779784 0.261956 O\n0.255264 0.925985 0.870183 O\n0.511862 0.758133 0.338926 O\n0.512504 0.608436 0.207840 O\n0.517953 0.098902 0.445316 O\n0.516801 0.432369 0.549865 O\n0.744736 0.425985 0.629817 O\n0.755264 0.574015 0.129817 O\n0.760846 0.279784 0.238044 O\n0.988138 0.241867 0.838926 O\n0.255961 0.905721 0.184511 O\n0.971515 0.398962 0.396736 O\n0.969916 0.734337 0.502400 O\n0.488138 0.258133 0.161074 O\n0.744039 0.405721 0.315489 O\n0.530084 0.265663 0.002400 O\n",
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{
"id": "mp-1079426",
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"structure_string": "Tl2 Si1 Hg1 Se4\n1.0\n-4.095051 4.095051 3.434369\n4.095051 -4.095051 3.434369\n4.095051 4.095051 -3.434368\nTl Si Hg Se\n2 1 1 4\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Hg\n0.955252 0.955252 0.318939 Se\n0.636313 0.636313 0.681061 Se\n0.363687 0.044748 0.000000 Se\n0.044748 0.363687 0.000000 Se\n",
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{
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"structure_string": "La2 Ge2 Pt2\n1.0\n-2.149552 2.149552 7.584698\n2.149552 -2.149552 7.584698\n2.149552 2.149552 -7.584698\nLa Ge Pt\n2 2 2\ndirect\n0.749913 0.249913 0.500000 La\n0.999913 0.999913 0.000000 La\n0.169137 0.669137 0.500000 Ge\n0.419137 0.419137 0.000000 Ge\n0.334950 0.834950 0.500000 Pt\n0.584950 0.584950 0.000000 Pt\n",
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{
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{
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{
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}