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{
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{
"id": "mp-736330",
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"structure_string": "Fe1 Ge4 H24 C8 S10 N2\n1.0\n-4.790718 4.790718 7.312322\n4.790718 -4.790718 7.312322\n4.790718 4.790718 -7.312322\nFe Ge H C S N\n1 4 24 8 10 2\ndirect\n0.750000 0.250000 0.500000 Fe\n0.976053 0.732043 0.887507 Ge\n0.844537 0.088547 0.112493 Ge\n0.911453 0.023947 0.755990 Ge\n0.267957 0.155463 0.244010 Ge\n0.417705 0.519578 0.770644 H\n0.748934 0.647061 0.229356 H\n0.352939 0.582295 0.101873 H\n0.480422 0.251066 0.898127 H\n0.323236 0.616367 0.897258 H\n0.719109 0.425978 0.102742 H\n0.574022 0.676764 0.293131 H\n0.383633 0.280891 0.706869 H\n0.534763 0.714741 0.012597 H\n0.702144 0.522167 0.987403 H\n0.477833 0.465237 0.179977 H\n0.285259 0.297856 0.820023 H\n0.257808 0.919058 0.431876 H\n0.487182 0.825932 0.568124 H\n0.174068 0.742192 0.661250 H\n0.080942 0.512818 0.338750 H\n0.101584 0.914554 0.468317 H\n0.446237 0.633267 0.531683 H\n0.366733 0.898416 0.812970 H\n0.085446 0.553763 0.187030 H\n0.315553 0.012194 0.674573 H\n0.337621 0.640980 0.325427 H\n0.359020 0.684447 0.696641 H\n0.987806 0.662379 0.303359 H\n0.438835 0.595497 0.913570 C\n0.681928 0.525265 0.086430 C\n0.474735 0.561165 0.156662 C\n0.404503 0.318072 0.843338 C\n0.229688 0.910476 0.519557 C\n0.390918 0.710131 0.480443 C\n0.289869 0.770312 0.680787 C\n0.089524 0.609082 0.319213 C\n0.249464 0.886276 0.135270 S\n0.751006 0.114193 0.864730 S\n0.885807 0.750536 0.636813 S\n0.113724 0.248994 0.363187 S\n0.817515 0.817515 0.000000 S\n0.182485 0.182485 0.000000 S\n0.976076 0.475023 0.794112 S\n0.680911 0.181964 0.205888 S\n0.818035 0.023924 0.498946 S\n0.524977 0.319089 0.501054 S\n0.500000 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n",
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"elements": [
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"H",
"C",
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"N"
],
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"density_atomic": 0.07299272319945752,
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"volume_molar": 8.250330301479636,
"formula_full": "Fe1 Ge4 H24 C8 S10 N2",
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"energy": -255.7501716,
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"updated_at": "2021-11-28T01:36:46.273000Z",
"spacegroup": 82
},
{
"id": "mp-1210313",
"created_at": "2022-09-04T14:48:24.113129Z",
"structure_string": "Na8 Al12 S1 O28\n1.0\n9.487727 0.000000 0.000000\n0.000000 9.487727 0.000000\n0.000000 0.000000 9.487727\nNa Al S O\n8 12 1 28\ndirect\n0.797175 0.797175 0.797175 Na\n0.202825 0.202825 0.797175 Na\n0.202825 0.797175 0.202825 Na\n0.797175 0.202825 0.202825 Na\n0.233108 0.233108 0.233108 Na\n0.766892 0.766892 0.233108 Na\n0.766892 0.233108 0.766892 Na\n0.233108 0.766892 0.766892 Na\n0.251013 0.500000 0.000000 Al\n0.748987 0.500000 0.000000 Al\n0.000000 0.251013 0.500000 Al\n0.500000 0.251013 0.000000 Al\n0.000000 0.748987 0.500000 Al\n0.500000 0.748987 0.000000 Al\n0.500000 0.000000 0.251013 Al\n0.251013 0.000000 0.500000 Al\n0.500000 0.000000 0.748987 Al\n0.748987 0.000000 0.500000 Al\n0.000000 0.500000 0.251013 Al\n0.000000 0.500000 0.748987 Al\n0.000000 0.000000 0.000000 S\n0.090851 0.090851 0.090851 O\n0.909149 0.909149 0.090851 O\n0.909149 0.090851 0.909149 O\n0.090851 0.909149 0.909149 O\n0.349328 0.349328 0.040913 O\n0.650672 0.650672 0.040913 O\n0.650672 0.349328 0.959087 O\n0.040913 0.349328 0.349328 O\n0.349328 0.650672 0.959087 O\n0.040913 0.650672 0.650672 O\n0.959087 0.650672 0.349328 O\n0.959087 0.349328 0.650672 O\n0.349328 0.040913 0.349328 O\n0.349328 0.959087 0.650672 O\n0.650672 0.959087 0.349328 O\n0.650672 0.040913 0.650672 O\n0.145893 0.145893 0.543426 O\n0.854107 0.854107 0.543426 O\n0.854107 0.145893 0.456574 O\n0.543426 0.145893 0.145893 O\n0.145893 0.854107 0.456574 O\n0.543426 0.854107 0.854107 O\n0.456574 0.854107 0.145893 O\n0.456574 0.145893 0.854107 O\n0.145893 0.543426 0.145893 O\n0.145893 0.456574 0.854107 O\n0.854107 0.456574 0.145893 O\n0.854107 0.543426 0.854107 O\n",
"nsites": 49,
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"elements": [
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"Al",
"S",
"O"
],
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"density_atomic": 0.057373261721577494,
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"formula_full": "Na8 Al12 S1 O28",
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"energy": -330.18466575,
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"updated_at": "2021-11-28T01:39:37.544000Z",
"spacegroup": 215
},
{
"id": "mp-1257812",
"created_at": "2022-09-04T14:48:26.781431Z",
"structure_string": "Y4 Ti13 Si2 Sb2 O28\n1.0\n5.443776 0.266325 1.246441\n2.049590 8.797599 0.338128\n-0.349651 -0.031042 12.671008\nY Ti Si Sb O\n4 13 2 2 28\ndirect\n0.015520 0.677341 0.423589 Y\n0.557746 0.303805 0.412079 Y\n0.986110 0.320166 0.577925 Y\n0.443923 0.693686 0.589244 Y\n0.873682 0.621349 0.739132 Ti\n0.623492 0.364065 0.124593 Ti\n0.425359 0.375522 0.727587 Ti\n0.128373 0.377304 0.262304 Ti\n0.381138 0.633245 0.876428 Ti\n0.278817 0.995865 0.416836 Ti\n0.182574 0.705561 0.161699 Ti\n0.998521 0.003601 0.996352 Ti\n0.512763 0.998948 0.177224 Ti\n0.820562 0.290902 0.839966 Ti\n0.576154 0.620623 0.273595 Ti\n0.480115 0.998099 0.824236 Ti\n0.720969 0.001744 0.583147 Ti\n0.212342 0.312669 0.986690 Si\n0.792101 0.686428 0.015262 Si\n0.924478 0.970050 0.278073 Sb\n0.073272 0.027040 0.721987 Sb\n0.777280 0.370391 0.246928 O\n0.119705 0.412669 0.410101 O\n0.905367 0.371150 0.985896 O\n0.280274 0.127717 0.960293 O\n0.881952 0.584623 0.591423 O\n0.226961 0.626557 0.754439 O\n0.877900 0.142048 0.488811 O\n0.122074 0.855817 0.512397 O\n0.726049 0.870850 0.043258 O\n0.208248 0.931426 0.132589 O\n0.276005 0.348585 0.102587 O\n0.950684 0.609967 0.252115 O\n0.633106 0.856532 0.492903 O\n0.719885 0.143684 0.101754 O\n0.590457 0.614474 0.105332 O\n0.099315 0.626867 0.016096 O\n0.278321 0.852563 0.900797 O\n0.788284 0.064316 0.867118 O\n0.368614 0.140304 0.507768 O\n0.305380 0.159689 0.287485 O\n0.695142 0.838076 0.712779 O\n0.413272 0.383764 0.895932 O\n0.512265 0.146751 0.705171 O\n0.541126 0.413484 0.584669 O\n0.727932 0.651772 0.899161 O\n0.486033 0.849494 0.295474 O\n0.050974 0.387613 0.749336 O\n0.460365 0.583554 0.416817 O\n",
"nsites": 49,
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"elements": [
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],
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"density_atomic": 0.08116535227493805,
"volume": 603.7058748173516,
"volume_molar": 7.419595419977615,
"formula_full": "Y4 Ti13 Si2 Sb2 O28",
"formula_reduced": "Y4Ti13Si2(SbO14)2",
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"energy": -434.0648773,
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"updated_at": "2021-11-28T01:39:22.887000Z",
"spacegroup": 1
},
{
"id": "mp-757418",
"created_at": "2022-09-04T14:48:29.701423Z",
"structure_string": "K1 Ti16 O32\n1.0\n8.536617 0.000000 0.000000\n-2.346354 8.207430 0.000000\n-3.908527 -3.487608 9.000210\nK Ti O\n1 16 32\ndirect\n0.000000 0.500000 0.500000 K\n0.476109 0.815014 0.996891 Ti\n0.475571 0.064833 0.246180 Ti\n0.181571 0.365658 0.889748 Ti\n0.817666 0.884433 0.359523 Ti\n0.818429 0.634342 0.110252 Ti\n0.816537 0.130500 0.611745 Ti\n0.523891 0.184986 0.003109 Ti\n0.518509 0.434498 0.250469 Ti\n0.476090 0.314527 0.496635 Ti\n0.481491 0.565502 0.749531 Ti\n0.182334 0.115567 0.640477 Ti\n0.181557 0.615982 0.138891 Ti\n0.183463 0.869500 0.388255 Ti\n0.818443 0.384018 0.861109 Ti\n0.523910 0.685473 0.503365 Ti\n0.524429 0.935167 0.753820 Ti\n0.365644 0.980000 0.031753 O\n0.295493 0.625871 0.001959 O\n0.623966 0.674690 0.970054 O\n0.625853 0.175859 0.470349 O\n0.623809 0.924074 0.219824 O\n0.376034 0.325310 0.029946 O\n0.948354 0.877677 0.242662 O\n0.948360 0.627424 0.992929 O\n0.948597 0.129375 0.492267 O\n0.948482 0.378195 0.740816 O\n0.705751 0.623583 0.249598 O\n0.704761 0.874003 0.498288 O\n0.704507 0.374129 0.998041 O\n0.365175 0.229835 0.281505 O\n0.363056 0.479556 0.530912 O\n0.362696 0.727942 0.779505 O\n0.637304 0.272058 0.220495 O\n0.636944 0.520444 0.469088 O\n0.634356 0.020000 0.968247 O\n0.295239 0.125997 0.501712 O\n0.294249 0.376417 0.750402 O\n0.295260 0.875563 0.251631 O\n0.051403 0.870625 0.507733 O\n0.051640 0.372576 0.007071 O\n0.051518 0.621805 0.259184 O\n0.051646 0.122323 0.757338 O\n0.624407 0.424576 0.719740 O\n0.375593 0.575424 0.280260 O\n0.376191 0.075926 0.780176 O\n0.374147 0.824141 0.529651 O\n0.704740 0.124437 0.748369 O\n0.634825 0.770165 0.718495 O\n",
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"formula_full": "K1 Ti16 O32",
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"spacegroup": 2
},
{
"id": "mp-1233395",
"created_at": "2022-09-04T14:47:27.300307Z",
"structure_string": "Rb4 Mg1 H12 Se8 O24\n1.0\n-6.260948 0.051758 0.009428\n0.010748 0.008975 -6.294419\n0.183553 -22.017660 0.033537\nRb Mg H Se O\n4 1 12 8 24\ndirect\n0.279825 0.252804 0.382260 Rb\n0.207264 0.251241 0.618347 Rb\n0.770305 0.771101 0.120598 Rb\n0.718916 0.772319 0.879600 Rb\n0.231893 0.643778 0.997756 Mg\n0.220143 0.996556 0.050252 H\n0.247501 0.997840 0.948138 H\n0.797995 0.948326 0.448740 H\n0.697980 0.951234 0.552456 H\n0.978885 0.467387 0.261567 H\n0.512042 0.466821 0.738255 H\n0.479463 0.553149 0.239878 H\n0.012699 0.550318 0.760172 H\n0.597422 0.284717 0.136087 H\n0.886107 0.287483 0.862309 H\n0.101560 0.729269 0.364836 H\n0.391047 0.729922 0.635196 H\n0.226347 0.309124 0.120477 Se\n0.259110 0.309633 0.877729 Se\n0.730213 0.689106 0.376827 Se\n0.762231 0.689923 0.623611 Se\n0.728232 0.178351 0.256038 Se\n0.758725 0.175154 0.743590 Se\n0.231911 0.841398 0.245518 Se\n0.259818 0.840117 0.754565 Se\n0.184351 0.038969 0.094771 O\n0.294120 0.040453 0.904411 O\n0.691670 0.949702 0.415539 O\n0.804008 0.951151 0.585682 O\n0.515618 0.335309 0.271345 O\n0.976793 0.327715 0.730033 O\n0.019112 0.681332 0.229442 O\n0.470708 0.679237 0.770748 O\n0.499486 0.345602 0.101021 O\n0.985996 0.351670 0.896713 O\n0.006984 0.666321 0.398857 O\n0.485863 0.667891 0.601110 O\n0.761432 0.195807 0.179207 O\n0.721596 0.192580 0.820297 O\n0.270418 0.824477 0.322448 O\n0.222337 0.823307 0.677606 O\n0.116271 0.464981 0.065900 O\n0.369423 0.467395 0.932261 O\n0.620366 0.516559 0.422403 O\n0.871936 0.517982 0.577735 O\n0.953892 0.328123 0.285567 O\n0.538395 0.329108 0.713455 O\n0.456947 0.694517 0.216801 O\n0.032975 0.693575 0.782585 O\n",
"nsites": 49,
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],
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"volume": 867.6306756606964,
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"formula_full": "Rb4 Mg1 H12 Se8 O24",
"formula_reduced": "Rb4MgH12(SeO3)8",
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"updated_at": "2021-11-28T01:38:07.056000Z",
"spacegroup": 1
},
{
"id": "mp-1234218",
"created_at": "2022-09-04T14:47:40.313500Z",
"structure_string": "K8 Mg1 Co2 Mo8 O30\n1.0\n10.573927 -0.016298 -0.165418\n-5.300213 9.076622 0.055227\n-0.128554 -0.024276 8.481108\nK Mg Co Mo O\n8 1 2 8 30\ndirect\n0.096478 0.677095 0.137727 K\n0.595233 0.905180 0.151149 K\n0.400728 0.089581 0.855393 K\n0.997946 0.995539 0.015067 K\n0.873959 0.283083 0.914760 K\n0.698484 0.605744 0.863659 K\n0.297809 0.410024 0.136214 K\n0.003100 0.002419 0.522278 K\n0.116001 0.448524 0.679757 Mg\n0.331706 0.663718 0.460130 Co\n0.673258 0.333658 0.524345 Co\n0.969698 0.308208 0.360788 Mo\n0.019879 0.681437 0.627685 Mo\n0.335360 0.006362 0.365476 Mo\n0.653055 0.330866 0.160215 Mo\n0.675240 0.001609 0.635197 Mo\n0.349432 0.682390 0.845755 Mo\n0.672264 0.661568 0.367439 Mo\n0.343469 0.341760 0.622830 Mo\n0.496573 0.831758 0.654029 O\n0.660074 0.479661 0.350458 O\n0.743381 0.010846 0.443854 O\n0.491492 0.642347 0.344880 O\n0.167016 0.506166 0.905237 O\n0.141649 0.498971 0.358295 O\n0.265464 0.993923 0.555288 O\n0.360694 0.848621 0.340129 O\n0.506983 0.343476 0.067208 O\n0.874021 0.493178 0.658899 O\n0.330658 0.514018 0.640792 O\n0.799205 0.328610 0.349651 O\n0.989066 0.266519 0.573071 O\n0.740509 0.732736 0.558172 O\n0.337446 0.825095 0.946255 O\n0.809445 0.472923 0.064269 O\n0.208137 0.992739 0.215203 O\n0.996840 0.734275 0.437304 O\n0.632772 0.168749 0.069594 O\n0.795863 0.004374 0.789350 O\n0.986000 0.216037 0.191281 O\n0.510229 0.183355 0.353406 O\n0.525860 0.368002 0.654510 O\n0.192279 0.668222 0.639976 O\n0.271767 0.266811 0.435191 O\n0.651929 0.160017 0.664458 O\n0.782473 0.785193 0.218338 O\n0.009491 0.794207 0.775692 O\n0.486039 0.654238 0.943529 O\n0.227296 0.217417 0.766756 O\n",
"nsites": 49,
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"formula_full": "K8 Mg1 Co2 Mo8 O30",
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},
{
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{
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{
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}