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{
"id": "mp-27316",
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"structure_string": "Rb10 Zr8 F42\n1.0\n11.450953 0.000000 0.000000\n0.000000 8.025535 0.000000\n0.000000 1.685192 11.630341\nRb Zr F\n10 8 42\ndirect\n0.521497 0.684732 0.114416 Rb\n0.021497 0.315268 0.885584 Rb\n0.489911 0.975904 0.744294 Rb\n0.989911 0.024096 0.255706 Rb\n0.826479 0.833883 0.904752 Rb\n0.326479 0.166117 0.095248 Rb\n0.640146 0.806564 0.455771 Rb\n0.140146 0.193436 0.544229 Rb\n0.975872 0.717780 0.608346 Rb\n0.475872 0.282220 0.391654 Rb\n0.841908 0.534270 0.276310 Zr\n0.341908 0.465730 0.723690 Zr\n0.694663 0.174320 0.092478 Zr\n0.194663 0.825680 0.907522 Zr\n0.660082 0.502425 0.771499 Zr\n0.160082 0.497575 0.228501 Zr\n0.801791 0.216114 0.593556 Zr\n0.301791 0.783886 0.406444 Zr\n0.896079 0.058740 0.712309 F\n0.396079 0.941260 0.287691 F\n0.936255 0.376359 0.602378 F\n0.436255 0.623641 0.397622 F\n0.877495 0.052330 0.497227 F\n0.377495 0.947670 0.502773 F\n0.832208 0.519943 0.809943 F\n0.332208 0.480057 0.190057 F\n0.643621 0.113260 0.559811 F\n0.143621 0.886740 0.440189 F\n0.668062 0.565360 0.301617 F\n0.168062 0.434640 0.698383 F\n0.696592 0.456295 0.598570 F\n0.196592 0.543705 0.401430 F\n0.793811 0.671643 0.126203 F\n0.596292 0.655208 0.882268 F\n0.870078 0.704382 0.383006 F\n0.370078 0.295618 0.616994 F\n0.997579 0.389305 0.323771 F\n0.497579 0.610695 0.676229 F\n0.106547 0.986879 0.990133 F\n0.606547 0.013121 0.009867 F\n0.205810 0.993282 0.764019 F\n0.705810 0.006718 0.235981 F\n0.004401 0.653213 0.198842 F\n0.504401 0.346787 0.801158 F\n0.351259 0.896264 0.966442 F\n0.851259 0.103736 0.033558 F\n0.220684 0.763403 0.241476 F\n0.720684 0.236597 0.758524 F\n0.054863 0.714553 0.844436 F\n0.554863 0.285447 0.155564 F\n0.306717 0.670380 0.819637 F\n0.806717 0.329620 0.180363 F\n0.293862 0.653142 0.581161 F\n0.793862 0.346858 0.418839 F\n0.206185 0.260394 0.310673 F\n0.706185 0.739606 0.689327 F\n0.182249 0.638062 0.047768 F\n0.682249 0.361938 0.952232 F\n0.293811 0.328357 0.873797 F\n0.096292 0.344792 0.117732 F\n",
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"elements": [
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"formula_full": "Rb10 Zr8 F42",
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"energy": -384.72002202,
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"updated_at": "2021-11-28T01:34:46.799000Z",
"spacegroup": 4
},
{
"id": "mp-23025",
"created_at": "2022-09-04T14:40:12.318504Z",
"structure_string": "La2 Cl2 O2\n1.0\n4.133867 0.000000 0.000000\n0.000000 4.133867 0.000000\n0.000000 0.000000 6.958362\nLa Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.826344 La\n0.500000 0.000000 0.173656 La\n0.500000 0.000000 0.630687 Cl\n0.000000 0.500000 0.369313 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"volume": 118.91044881413538,
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"formula_full": "La2 Cl2 O2",
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"updated_at": "2021-11-28T01:34:51.106000Z",
"spacegroup": 129
},
{
"id": "mp-1020610",
"created_at": "2022-09-04T14:40:12.410374Z",
"structure_string": "Zn8 Si4 O16\n1.0\n4.997373 0.000000 0.000000\n0.000000 5.109753 0.000000\n0.000000 0.000000 10.432361\nZn Si O\n8 4 16\ndirect\n0.496349 0.055474 0.163360 Zn\n0.996349 0.444526 0.836640 Zn\n0.503651 0.555474 0.336640 Zn\n0.003651 0.944526 0.663360 Zn\n0.503651 0.944526 0.836640 Zn\n0.003651 0.555474 0.163360 Zn\n0.496349 0.444526 0.663360 Zn\n0.996349 0.055474 0.336640 Zn\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.701202 0.287599 0.450961 O\n0.201202 0.212401 0.549039 O\n0.298798 0.787599 0.049039 O\n0.798798 0.712401 0.950961 O\n0.298798 0.712401 0.549039 O\n0.798798 0.787599 0.450961 O\n0.701202 0.212401 0.950961 O\n0.201202 0.287599 0.049039 O\n0.385379 0.955356 0.341605 O\n0.885379 0.544644 0.658395 O\n0.614621 0.455356 0.158395 O\n0.114621 0.044644 0.841605 O\n0.614621 0.044644 0.658395 O\n0.114621 0.455356 0.341605 O\n0.385379 0.544644 0.841605 O\n0.885379 0.955356 0.158395 O\n",
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"elements": [
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"density": 5.557724570313579,
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"volume": 266.3939026523075,
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"formula_full": "Zn8 Si4 O16",
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"spacegroup": 61
},
{
"id": "mp-775393",
"created_at": "2022-09-04T14:40:11.285209Z",
"structure_string": "Li8 Cr12 Sb4 O32\n1.0\n8.540764 0.000000 0.000000\n0.000000 8.540764 0.000000\n0.000000 0.000000 8.540764\nLi Cr Sb O\n8 12 4 32\ndirect\n0.496887 0.496887 0.496887 Li\n0.753113 0.753113 0.753113 Li\n0.746887 0.246887 0.253113 Li\n0.003113 0.503113 0.996887 Li\n0.996887 0.003113 0.503113 Li\n0.253113 0.746887 0.246887 Li\n0.246887 0.253113 0.746887 Li\n0.503113 0.996887 0.003113 Li\n0.620536 0.629464 0.125000 Cr\n0.625000 0.879464 0.370536 Cr\n0.629464 0.125000 0.620536 Cr\n0.870536 0.875000 0.120536 Cr\n0.875000 0.120536 0.870536 Cr\n0.879464 0.370536 0.625000 Cr\n0.120536 0.870536 0.875000 Cr\n0.125000 0.620536 0.629464 Cr\n0.129464 0.375000 0.379464 Cr\n0.370536 0.625000 0.879464 Cr\n0.375000 0.379464 0.129464 Cr\n0.379464 0.129464 0.375000 Cr\n0.625000 0.375000 0.875000 Sb\n0.875000 0.625000 0.375000 Sb\n0.125000 0.125000 0.125000 Sb\n0.375000 0.875000 0.625000 Sb\n0.612582 0.611548 0.886539 O\n0.613461 0.387418 0.111548 O\n0.612157 0.112157 0.387843 O\n0.638452 0.637418 0.363461 O\n0.611548 0.886539 0.612582 O\n0.637843 0.862157 0.137843 O\n0.636539 0.138452 0.862582 O\n0.637418 0.363461 0.638452 O\n0.862582 0.636539 0.138452 O\n0.863461 0.861548 0.362582 O\n0.862157 0.137843 0.637843 O\n0.888452 0.113461 0.112582 O\n0.861548 0.362582 0.863461 O\n0.887843 0.887843 0.887843 O\n0.886539 0.612582 0.611548 O\n0.887418 0.388452 0.386539 O\n0.112582 0.888452 0.113461 O\n0.113461 0.112582 0.888452 O\n0.112157 0.387843 0.612157 O\n0.138452 0.862582 0.636539 O\n0.111548 0.613461 0.387418 O\n0.137843 0.637843 0.862157 O\n0.136539 0.361548 0.137418 O\n0.137418 0.136539 0.361548 O\n0.362582 0.863461 0.861548 O\n0.363461 0.638452 0.637418 O\n0.362157 0.362157 0.362157 O\n0.388452 0.386539 0.887418 O\n0.361548 0.137418 0.136539 O\n0.387843 0.612157 0.112157 O\n0.386539 0.887418 0.388452 O\n0.387418 0.111548 0.613461 O\n",
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],
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"density": 4.473843582689358,
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"volume_molar": 6.699664267570145,
"formula_full": "Li8 Cr12 Sb4 O32",
"formula_reduced": "Li2Cr3SbO8",
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"energy": -436.21853858,
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"spacegroup": 212
},
{
"id": "mp-1030161",
"created_at": "2022-09-04T14:40:11.286827Z",
"structure_string": "Te6 Mo2 W2 Se2\n1.0\n1.748445 -3.028395 0.000000\n1.748445 3.028395 0.000000\n0.000000 0.000000 39.616479\nTe Mo W Se\n6 2 2 2\ndirect\n0.000000 0.000000 0.328060 Te\n0.000000 0.000000 0.704074 Te\n0.333333 0.666667 0.047664 Te\n0.333333 0.666667 0.140188 Te\n0.000000 0.000000 0.235540 Te\n0.000000 0.000000 0.610983 Te\n0.000000 0.000000 0.093903 Mo\n0.333333 0.666667 0.281823 Mo\n0.000000 0.000000 0.469662 W\n0.333333 0.666667 0.657533 W\n0.333333 0.666667 0.428678 Se\n0.333333 0.666667 0.510639 Se\n",
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"density": 5.870070403982108,
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"volume": 419.53709400529254,
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{
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"structure_string": "Cd2 H16 N4 O20\n1.0\n0.000000 5.728461 14.030868\n3.182239 0.000000 14.030868\n3.182239 5.728461 0.000000\nCd H N O\n2 16 4 20\ndirect\n0.267867 0.232133 0.267867 Cd\n0.017867 0.982133 0.017867 Cd\n0.491289 0.589289 0.888603 H\n0.888603 0.030819 0.491289 H\n0.219181 0.361397 0.660711 H\n0.660711 0.758711 0.219181 H\n0.505684 0.523757 0.883483 H\n0.883483 0.087076 0.505684 H\n0.162924 0.366517 0.726243 H\n0.726243 0.744316 0.162924 H\n0.167923 0.173538 0.053953 H\n0.053953 0.604585 0.167923 H\n0.645415 0.196047 0.076462 H\n0.076462 0.082077 0.645415 H\n0.411722 0.995585 0.840406 H\n0.840406 0.752287 0.411722 H\n0.497713 0.409594 0.254415 H\n0.254415 0.838278 0.497713 H\n0.788831 0.529998 0.688707 N\n0.688707 0.992464 0.788831 N\n0.257536 0.561293 0.720002 N\n0.720002 0.461169 0.257536 N\n0.786299 0.614688 0.615836 O\n0.615836 0.983176 0.786299 O\n0.266824 0.634164 0.635312 O\n0.635312 0.463701 0.266824 O\n0.031191 0.267914 0.633232 O\n0.633232 0.067664 0.031191 O\n0.182336 0.616768 0.982086 O\n0.982086 0.218809 0.182336 O\n0.625664 0.623024 0.795377 O\n0.795377 0.955935 0.625664 O\n0.294065 0.454623 0.626976 O\n0.626976 0.624336 0.294065 O\n0.179089 0.700843 0.079789 O\n0.079789 0.040280 0.179089 O\n0.209720 0.170211 0.549157 O\n0.549157 0.070911 0.209720 O\n0.267020 0.138415 0.003036 O\n0.003036 0.591528 0.267020 O\n0.658472 0.246964 0.111585 O\n0.111585 0.982980 0.658472 O\n",
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{
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{
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"structure_string": "Ba1 Sr1 Ce1 Hf1 O6\n1.0\n0.000000 -4.312802 -4.312802\n4.312802 0.000000 -4.312802\n4.312802 -4.312802 0.000000\nBa Sr Ce Hf O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Hf\n0.741350 0.258650 0.258650 O\n0.258650 0.741350 0.741350 O\n0.741350 0.258650 0.741350 O\n0.258650 0.741350 0.258650 O\n0.741350 0.741350 0.258650 O\n0.258650 0.258650 0.741350 O\n",
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{
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