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{
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{
"id": "mp-1265115",
"created_at": "2022-09-04T14:47:25.122185Z",
"structure_string": "Si8 O16\n1.0\n2.805888 0.203810 0.274247\n0.522901 11.651967 0.186864\n0.265428 -0.044943 11.751210\nSi O\n8 16\ndirect\n0.401313 0.921768 0.335678 Si\n0.776576 0.805590 0.690081 Si\n0.331131 0.343038 0.064852 Si\n0.668212 0.074387 0.642546 Si\n0.487677 0.297210 0.798640 Si\n0.587709 0.699332 0.179551 Si\n0.293177 0.190577 0.288227 Si\n0.743607 0.653141 0.913683 Si\n0.873847 0.904412 0.408126 O\n0.287302 0.579845 0.897597 O\n0.787265 0.416226 0.081410 O\n0.497896 0.829872 0.230831 O\n0.327288 0.763716 0.628870 O\n0.652813 0.710036 0.040727 O\n0.742479 0.232493 0.349407 O\n0.335271 0.238530 0.157326 O\n0.195839 0.091525 0.570018 O\n0.976825 0.359915 0.758744 O\n0.574439 0.166726 0.747048 O\n0.364874 0.050547 0.281415 O\n0.737956 0.757290 0.820845 O\n0.423304 0.286722 0.937514 O\n0.702589 0.945680 0.697081 O\n0.098501 0.636654 0.219476 O\n",
"nsites": 24,
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"volume_molar": 9.588304402188719,
"formula_full": "Si8 O16",
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{
"id": "mp-1025302",
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"structure_string": "Hg1 P1 Pd5\n1.0\n3.994410 0.000000 0.000000\n0.000000 3.994410 0.000000\n0.000000 0.000000 7.081884\nHg P Pd\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 P\n0.000000 0.500000 0.303709 Pd\n0.000000 0.500000 0.696291 Pd\n0.500000 0.000000 0.303709 Pd\n0.500000 0.000000 0.696291 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 7,
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"elements": [
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"density_atomic": 0.061950376567221625,
"volume": 112.99366344293941,
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"formula_full": "Hg1 P1 Pd5",
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"energy": -34.21206888,
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"spacegroup": 123
},
{
"id": "mp-671913",
"created_at": "2022-09-04T14:47:25.144406Z",
"structure_string": "Mo8 Se16 Cl32 O8\n1.0\n7.934818 0.000000 0.000000\n0.000000 14.510945 0.000000\n0.000000 5.807647 15.152511\nMo Se Cl O\n8 16 32 8\ndirect\n0.285112 0.457772 0.090558 Mo\n0.894681 0.883388 0.963568 Mo\n0.714888 0.542228 0.909442 Mo\n0.394681 0.116612 0.536432 Mo\n0.214888 0.457772 0.590558 Mo\n0.105319 0.116612 0.036432 Mo\n0.605319 0.883388 0.463568 Mo\n0.785112 0.542228 0.409442 Mo\n0.226192 0.683090 0.235835 Se\n0.962300 0.841636 0.714438 Se\n0.726192 0.316910 0.264165 Se\n0.220052 0.808151 0.789719 Se\n0.982088 0.282217 0.342173 Se\n0.779948 0.191849 0.210281 Se\n0.720052 0.191849 0.710281 Se\n0.017912 0.717783 0.657827 Se\n0.279948 0.808151 0.289719 Se\n0.462300 0.158364 0.785562 Se\n0.273808 0.683090 0.735835 Se\n0.773808 0.316910 0.764165 Se\n0.537700 0.841636 0.214438 Se\n0.517912 0.282217 0.842173 Se\n0.037700 0.158364 0.285562 Se\n0.482088 0.717783 0.157827 Se\n0.656162 0.528067 0.059299 Cl\n0.833523 0.073110 0.993691 Cl\n0.343838 0.471933 0.940701 Cl\n0.466333 0.010398 0.686613 Cl\n0.839058 0.810316 0.120919 Cl\n0.156162 0.471933 0.440701 Cl\n0.533667 0.989602 0.313387 Cl\n0.252350 0.632274 0.539550 Cl\n0.966333 0.989602 0.813387 Cl\n0.894487 0.909245 0.435999 Cl\n0.394487 0.090755 0.064001 Cl\n0.843838 0.528067 0.559299 Cl\n0.333523 0.926890 0.506309 Cl\n0.160942 0.189684 0.879081 Cl\n0.572901 0.700451 0.860024 Cl\n0.660942 0.810316 0.620919 Cl\n0.105513 0.090755 0.564001 Cl\n0.166477 0.926890 0.006309 Cl\n0.747650 0.367726 0.460450 Cl\n0.352472 0.466306 0.231050 Cl\n0.033667 0.010398 0.186613 Cl\n0.605513 0.909245 0.935999 Cl\n0.427099 0.299549 0.139976 Cl\n0.927099 0.700451 0.360024 Cl\n0.339058 0.189684 0.379081 Cl\n0.072901 0.299549 0.639976 Cl\n0.666477 0.073110 0.493691 Cl\n0.247650 0.632274 0.039550 Cl\n0.647528 0.533694 0.768950 Cl\n0.752350 0.367726 0.960450 Cl\n0.147528 0.466306 0.731050 Cl\n0.852472 0.533694 0.268950 Cl\n0.917134 0.581787 0.894952 O\n0.082866 0.418213 0.105048 O\n0.069500 0.223965 0.052916 O\n0.569500 0.776035 0.447084 O\n0.417134 0.418213 0.605048 O\n0.930500 0.776035 0.947084 O\n0.582866 0.581787 0.394952 O\n0.430500 0.223965 0.552916 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Se",
"density": 3.1345305502159344,
"density_atomic": 0.03668281876553765,
"volume": 1744.6859907103424,
"volume_molar": 16.41678846571521,
"formula_full": "Mo8 Se16 Cl32 O8",
"formula_reduced": "MoSe2Cl4O",
"formula_anonymous": "ABC2D4",
"energy": -300.4442359,
"energy_per_atom": -4.6944411859375,
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"updated_at": "2021-11-28T01:38:09.105000Z",
"spacegroup": 14
},
{
"id": "mp-7367",
"created_at": "2022-09-04T14:47:25.283466Z",
"structure_string": "Ca8 Ga16 O32\n1.0\n8.937869 0.000000 0.000000\n0.000000 8.073871 0.000000\n0.000000 0.910410 10.689911\nCa Ga O\n8 16 32\ndirect\n0.714738 0.000634 0.871827 Ca\n0.214738 0.999366 0.628173 Ca\n0.285262 0.999366 0.128173 Ca\n0.785262 0.000634 0.371827 Ca\n0.738978 0.462592 0.855520 Ca\n0.238978 0.537408 0.644480 Ca\n0.261022 0.537408 0.144480 Ca\n0.761022 0.462592 0.355520 Ca\n0.058160 0.765133 0.869848 Ga\n0.558160 0.234867 0.630152 Ga\n0.941840 0.234867 0.130152 Ga\n0.441840 0.765133 0.369848 Ga\n0.055924 0.175356 0.861825 Ga\n0.555924 0.824644 0.638175 Ga\n0.944076 0.824644 0.138175 Ga\n0.444076 0.175356 0.361825 Ga\n0.904499 0.300611 0.610197 Ga\n0.404499 0.699389 0.889803 Ga\n0.095501 0.699389 0.389803 Ga\n0.595501 0.300611 0.110197 Ga\n0.891704 0.709069 0.616837 Ga\n0.391704 0.290931 0.883163 Ga\n0.108296 0.290931 0.383163 Ga\n0.608296 0.709069 0.116837 Ga\n0.970805 0.972264 0.828642 O\n0.470805 0.027736 0.671358 O\n0.029195 0.027736 0.171358 O\n0.529195 0.972264 0.328642 O\n0.744021 0.232720 0.714663 O\n0.244021 0.767280 0.785337 O\n0.255979 0.767280 0.285337 O\n0.755979 0.232720 0.214663 O\n0.086272 0.274098 0.697321 O\n0.586272 0.725902 0.802679 O\n0.913728 0.725902 0.302679 O\n0.413728 0.274098 0.197321 O\n0.071595 0.791060 0.543768 O\n0.571595 0.208940 0.956232 O\n0.928405 0.208940 0.456232 O\n0.428405 0.791060 0.043768 O\n0.836798 0.512197 0.552272 O\n0.336798 0.487803 0.947728 O\n0.163202 0.487803 0.447728 O\n0.663202 0.512197 0.052272 O\n0.744045 0.862171 0.569249 O\n0.244045 0.137829 0.930751 O\n0.255955 0.137829 0.430751 O\n0.755955 0.862171 0.069249 O\n0.565844 0.630613 0.282238 O\n0.065844 0.369387 0.217762 O\n0.434156 0.369387 0.717762 O\n0.934156 0.630613 0.782238 O\n0.582575 0.277786 0.459008 O\n0.082575 0.722214 0.040992 O\n0.417425 0.722214 0.540992 O\n0.917425 0.277786 0.959008 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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"Ga",
"O"
],
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"density": 4.193596993931242,
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"volume": 771.4181995954926,
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"formula_full": "Ca8 Ga16 O32",
"formula_reduced": "Ca(GaO2)2",
"formula_anonymous": "AB2C4",
"energy": -370.39344789,
"energy_per_atom": -6.614168712321429,
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"updated_at": "2021-11-28T01:38:12.089000Z",
"spacegroup": 14
},
{
"id": "mp-4930",
"created_at": "2022-09-04T14:47:25.122339Z",
"structure_string": "Ti2 Al4 O10\n1.0\n1.809722 -4.727595 0.000000\n1.809722 4.727595 0.000000\n0.000000 0.000000 9.776637\nTi Al O\n2 4 10\ndirect\n0.817255 0.182745 0.750000 Ti\n0.182745 0.817255 0.250000 Ti\n0.859236 0.140764 0.444368 Al\n0.140763 0.859236 0.555632 Al\n0.859236 0.140764 0.055632 Al\n0.140763 0.859236 0.944368 Al\n0.688081 0.311919 0.566516 O\n0.311919 0.688081 0.433484 O\n0.311919 0.688081 0.066516 O\n0.688081 0.311919 0.933484 O\n0.956015 0.043985 0.616987 O\n0.043985 0.956015 0.383013 O\n0.236555 0.763445 0.750000 O\n0.763445 0.236555 0.250000 O\n0.956015 0.043985 0.883013 O\n0.043985 0.956015 0.116987 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Al-O-Ti",
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"volume": 167.29063000782418,
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"formula_full": "Ti2 Al4 O10",
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"formula_anonymous": "AB2C5",
"energy": -135.31668942000002,
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{
"id": "mp-1205863",
"created_at": "2022-09-04T14:47:25.131864Z",
"structure_string": "Rb2 Re1 F6\n1.0\n3.074022 -5.324362 0.000000\n3.074022 5.324362 0.000000\n0.000000 0.000000 4.906469\nRb Re F\n2 1 6\ndirect\n0.333333 0.666667 0.298311 Rb\n0.666667 0.333333 0.701689 Rb\n0.000000 0.000000 0.000000 Re\n0.842374 0.157626 0.219199 F\n0.157626 0.842374 0.780801 F\n0.842374 0.684749 0.219199 F\n0.157626 0.315251 0.780801 F\n0.315251 0.157626 0.219199 F\n0.684749 0.842374 0.780801 F\n",
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"volume": 160.61037696509143,
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"formula_full": "Rb2 Re1 F6",
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"energy": -50.89017563,
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"spacegroup": 164
},
{
"id": "mp-1002220",
"created_at": "2022-09-04T14:47:25.134953Z",
"structure_string": "Tm1 Sb1\n1.0\n3.756589 0.000000 0.000000\n0.000000 3.756589 0.000000\n0.000000 0.000000 3.756589\nTm Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Sb\n",
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"energy": -10.2227446,
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"updated_at": "2021-11-28T01:38:04.852000Z",
"spacegroup": 221
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{
"id": "mp-30157",
"created_at": "2022-09-04T14:47:25.140622Z",
"structure_string": "Dy12 S8 Cl20\n1.0\n6.387042 0.000000 0.000000\n0.000000 6.816236 0.000000\n0.000000 0.000000 21.814458\nDy S Cl\n12 8 20\ndirect\n0.049112 0.380015 0.401901 Dy\n0.549112 0.119985 0.598099 Dy\n0.450888 0.880015 0.098099 Dy\n0.950888 0.619985 0.901901 Dy\n0.950888 0.619985 0.598099 Dy\n0.450888 0.880015 0.401901 Dy\n0.549112 0.119985 0.901901 Dy\n0.049112 0.380015 0.098099 Dy\n0.550408 0.537464 0.750000 Dy\n0.050408 0.962536 0.250000 Dy\n0.949592 0.037464 0.750000 Dy\n0.449592 0.462536 0.250000 Dy\n0.808294 0.328569 0.672330 S\n0.308294 0.171431 0.172330 S\n0.808294 0.328569 0.827670 S\n0.191706 0.671431 0.327670 S\n0.691706 0.828569 0.672330 S\n0.691706 0.828569 0.827670 S\n0.191706 0.671431 0.172330 S\n0.308294 0.171431 0.327670 S\n0.154544 0.682385 0.750000 Cl\n0.654544 0.817615 0.250000 Cl\n0.345456 0.182386 0.750000 Cl\n0.845456 0.317615 0.250000 Cl\n0.834891 0.038733 0.117387 Cl\n0.834891 0.038733 0.382613 Cl\n0.334891 0.461267 0.882613 Cl\n0.665109 0.538733 0.382613 Cl\n0.165109 0.961267 0.617387 Cl\n0.165109 0.961267 0.882613 Cl\n0.665109 0.538733 0.117387 Cl\n0.334891 0.461267 0.617387 Cl\n0.323329 0.167627 0.020185 Cl\n0.823329 0.332373 0.979815 Cl\n0.176671 0.667627 0.479815 Cl\n0.676671 0.832373 0.520185 Cl\n0.676671 0.832373 0.979815 Cl\n0.176671 0.667627 0.020185 Cl\n0.823329 0.332373 0.520185 Cl\n0.323329 0.167627 0.479815 Cl\n",
"nsites": 40,
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"volume": 949.7052038800874,
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"formula_full": "Dy12 S8 Cl20",
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"spacegroup": 62
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{
"id": "mp-1101463",
"created_at": "2022-09-04T14:47:25.152521Z",
"structure_string": "Ti11 O14\n1.0\n10.385812 2.545423 0.000000\n-10.385812 2.545423 0.000000\n0.000000 1.666254 4.834390\nTi O\n11 14\ndirect\n0.716460 0.283540 0.000000 Ti\n0.429959 0.570041 0.000000 Ti\n0.570041 0.429959 0.000000 Ti\n0.363619 0.636381 0.500000 Ti\n0.791163 0.208837 0.500000 Ti\n0.636381 0.363619 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.283540 0.716460 0.000000 Ti\n0.073517 0.926483 0.500000 Ti\n0.926483 0.073517 0.500000 Ti\n0.208837 0.791163 0.500000 Ti\n0.750918 0.750918 0.740866 O\n0.606756 0.890213 0.764389 O\n0.822839 0.682542 0.248394 O\n0.682542 0.822839 0.248394 O\n0.177161 0.317458 0.751606 O\n0.317458 0.177161 0.751606 O\n0.472430 0.045462 0.739588 O\n0.249082 0.249082 0.259134 O\n0.045462 0.472430 0.739588 O\n0.109787 0.393244 0.235611 O\n0.393244 0.109787 0.235611 O\n0.890213 0.606756 0.764389 O\n0.527570 0.954538 0.260412 O\n0.954538 0.527570 0.260412 O\n",
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"elements": [
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"density": 4.875781602508978,
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},
{
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"elements": [
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"density": 5.777442037759045,
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{
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"formula_full": "Na1 Hg2 Pd1",
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{
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"structure_string": "Rb1 F1\n1.0\n0.000000 2.869460 2.869460\n2.869460 0.000000 2.869460\n2.869460 2.869460 0.000000\nRb F\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 F\n",
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"density": 3.6710845512958685,
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"volume": 47.25312346503708,
"volume_molar": 14.22824804280561,
"formula_full": "Rb1 F1",
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"updated_at": "2021-11-28T01:38:10.183000Z",
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]
}