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{
"id": "mp-1228780",
"created_at": "2022-09-04T14:41:50.521135Z",
"structure_string": "Ca19 Mg1 As14 O56\n1.0\n13.114222 -5.449874 0.000000\n13.114222 5.449874 0.000000\n10.849420 0.000000 9.163735\nCa Mg As O\n19 1 14 56\ndirect\n0.406968 0.833789 0.827562 Ca\n0.833789 0.827562 0.406968 Ca\n0.827562 0.406968 0.833789 Ca\n0.332411 0.904420 0.327694 Ca\n0.904420 0.327694 0.332411 Ca\n0.327694 0.332411 0.904420 Ca\n0.099405 0.661363 0.701517 Ca\n0.661363 0.701517 0.099405 Ca\n0.701517 0.099405 0.661363 Ca\n0.161883 0.601701 0.201342 Ca\n0.601701 0.201342 0.161883 Ca\n0.201342 0.161883 0.601701 Ca\n0.289484 0.742046 0.712756 Ca\n0.742046 0.712756 0.289484 Ca\n0.712756 0.289484 0.742046 Ca\n0.240766 0.789801 0.213290 Ca\n0.789801 0.213290 0.240766 Ca\n0.213290 0.240766 0.789801 Ca\n0.255387 0.255387 0.255387 Ca\n0.755193 0.755193 0.755193 Mg\n0.074548 0.533398 0.565768 As\n0.533398 0.565768 0.074548 As\n0.565768 0.074548 0.533398 As\n0.029371 0.578458 0.061894 As\n0.578458 0.061894 0.029371 As\n0.061894 0.029371 0.578458 As\n0.932102 0.444789 0.489726 As\n0.444789 0.489726 0.932102 As\n0.489726 0.932102 0.444789 As\n0.941688 0.436416 0.983962 As\n0.436416 0.983962 0.941688 As\n0.983962 0.941688 0.436416 As\n0.498905 0.498905 0.498905 As\n0.999158 0.999158 0.999158 As\n0.531560 0.653539 0.354660 O\n0.653539 0.354660 0.531560 O\n0.354660 0.531560 0.653539 O\n0.152843 0.033003 0.855178 O\n0.033003 0.855178 0.152843 O\n0.855178 0.152843 0.033003 O\n0.891158 0.335265 0.672444 O\n0.335265 0.672444 0.891158 O\n0.672444 0.891158 0.335265 O\n0.834808 0.395449 0.167542 O\n0.395449 0.167542 0.834808 O\n0.167542 0.834808 0.395449 O\n0.888078 0.637635 0.631565 O\n0.637635 0.631565 0.888078 O\n0.631565 0.888078 0.637635 O\n0.130445 0.391463 0.122109 O\n0.391463 0.122109 0.130445 O\n0.122109 0.130445 0.391463 O\n0.886189 0.622847 0.424173 O\n0.622847 0.424173 0.886189 O\n0.424173 0.886189 0.622847 O\n0.118624 0.394475 0.918309 O\n0.394475 0.918309 0.118624 O\n0.918309 0.118624 0.394475 O\n0.142948 0.612502 0.379560 O\n0.612502 0.379560 0.142948 O\n0.379560 0.142948 0.612502 O\n0.107561 0.650875 0.875939 O\n0.650875 0.875939 0.107561 O\n0.875939 0.107561 0.650875 O\n0.120075 0.368473 0.400978 O\n0.368473 0.400978 0.120075 O\n0.400978 0.120075 0.368473 O\n0.861152 0.623601 0.891655 O\n0.623601 0.891655 0.861152 O\n0.891655 0.861152 0.623601 O\n0.087622 0.360791 0.650799 O\n0.360791 0.650799 0.087622 O\n0.650799 0.087622 0.360791 O\n0.855657 0.592916 0.148996 O\n0.592916 0.148996 0.855657 O\n0.148996 0.855657 0.592916 O\n0.154451 0.508570 0.635692 O\n0.508570 0.635692 0.154451 O\n0.635692 0.154451 0.508570 O\n0.011586 0.647945 0.137178 O\n0.647945 0.137178 0.011586 O\n0.137178 0.011586 0.647945 O\n0.453206 0.453206 0.453206 O\n0.953520 0.953520 0.953520 O\n0.835341 0.447126 0.454700 O\n0.447126 0.454700 0.835341 O\n0.454700 0.835341 0.447126 O\n0.948564 0.331378 0.955319 O\n0.331378 0.955319 0.948564 O\n0.955319 0.948564 0.331378 O\n",
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"elements": [
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],
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"density": 3.461661101958123,
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"volume": 1309.8799968526582,
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"formula_full": "Ca19 Mg1 As14 O56",
"formula_reduced": "Ca19Mg(AsO4)14",
"formula_anonymous": "AB14C19D56",
"energy": -618.31959157,
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"updated_at": "2021-11-28T01:35:29.337000Z",
"spacegroup": 146
},
{
"id": "mp-1201162",
"created_at": "2022-09-04T14:48:15.419025Z",
"structure_string": "Te4 S28 Br8\n1.0\n9.294203 0.000000 0.000000\n0.000000 10.124794 0.000000\n0.000000 0.000000 13.922740\nTe S Br\n4 28 8\ndirect\n0.250000 0.298802 0.409215 Te\n0.250000 0.798802 0.090785 Te\n0.750000 0.701198 0.590785 Te\n0.750000 0.201198 0.909215 Te\n0.459957 0.175788 0.482491 S\n0.040043 0.675788 0.017509 S\n0.959957 0.824212 0.517509 S\n0.540043 0.324212 0.982491 S\n0.540043 0.824212 0.517509 S\n0.959957 0.324212 0.982491 S\n0.040043 0.175788 0.482491 S\n0.459957 0.675788 0.017509 S\n0.522170 0.260949 0.606332 S\n0.977830 0.760949 0.893668 S\n0.022170 0.739051 0.393668 S\n0.477830 0.239051 0.106332 S\n0.477830 0.739051 0.393668 S\n0.022170 0.239051 0.106332 S\n0.977830 0.260949 0.606332 S\n0.522170 0.760949 0.893668 S\n0.428674 0.156264 0.720058 S\n0.071326 0.656264 0.779942 S\n0.928674 0.843736 0.279942 S\n0.571326 0.343736 0.220058 S\n0.571326 0.843736 0.279942 S\n0.928674 0.343736 0.220058 S\n0.071326 0.156264 0.720058 S\n0.428674 0.656264 0.779942 S\n0.250000 0.255399 0.770020 S\n0.250000 0.755399 0.729980 S\n0.750000 0.744601 0.229980 S\n0.750000 0.244601 0.270020 S\n0.250000 0.487242 0.537182 Br\n0.250000 0.987242 0.962818 Br\n0.750000 0.512758 0.462818 Br\n0.750000 0.012758 0.037182 Br\n0.250000 0.079245 0.296869 Br\n0.250000 0.579245 0.203131 Br\n0.750000 0.920755 0.703131 Br\n0.750000 0.420755 0.796869 Br\n",
"nsites": 40,
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"elements": [
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"S",
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],
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"density": 2.5950143503456,
"density_atomic": 0.030530711728336886,
"volume": 1310.1561586877208,
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"formula_full": "Te4 S28 Br8",
"formula_reduced": "TeS7Br2",
"formula_anonymous": "AB2C7",
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"updated_at": "2021-11-28T01:38:33.732000Z",
"spacegroup": 62
},
{
"id": "mp-1204808",
"created_at": "2022-09-04T14:47:34.640325Z",
"structure_string": "Na4 Li4 Ni2 P12 H48 O60\n1.0\n5.209286 9.016698 0.000000\n-5.209286 9.016698 0.000000\n0.000000 5.656996 13.947371\nNa Li Ni P H O\n4 4 2 12 48 60\ndirect\n0.359692 0.866155 0.905389 Na\n0.133845 0.640308 0.594611 Na\n0.640309 0.133845 0.094611 Na\n0.866155 0.359691 0.405389 Na\n0.228479 0.247655 0.752561 Li\n0.752345 0.771521 0.747439 Li\n0.771521 0.752345 0.247439 Li\n0.247655 0.228479 0.252561 Li\n0.741779 0.258221 0.750000 Ni\n0.258221 0.741779 0.250000 Ni\n0.785229 0.902114 0.536093 P\n0.097886 0.214771 0.963907 P\n0.214771 0.097886 0.463907 P\n0.902114 0.785229 0.036093 P\n0.267460 0.295446 0.539095 P\n0.704554 0.732540 0.960905 P\n0.732540 0.704554 0.460905 P\n0.295446 0.267460 0.039095 P\n0.588437 0.225273 0.464707 P\n0.774727 0.411563 0.035293 P\n0.411563 0.774727 0.535293 P\n0.225273 0.588437 0.964707 P\n0.388559 0.396105 0.700102 H\n0.603895 0.611441 0.799898 H\n0.611441 0.603895 0.299898 H\n0.396105 0.388559 0.200102 H\n0.261682 0.463782 0.782036 H\n0.536218 0.738318 0.717964 H\n0.738318 0.536218 0.217964 H\n0.463782 0.261682 0.282036 H\n0.484489 0.103294 0.799556 H\n0.896706 0.515511 0.700444 H\n0.515511 0.896706 0.200444 H\n0.103294 0.484489 0.299556 H\n0.490476 0.032058 0.722202 H\n0.967942 0.509524 0.777798 H\n0.509524 0.967942 0.277798 H\n0.032058 0.490476 0.222202 H\n0.191501 0.846399 0.804674 H\n0.153601 0.808499 0.695326 H\n0.808499 0.153601 0.195326 H\n0.846399 0.191501 0.304674 H\n0.274842 0.922528 0.716889 H\n0.077472 0.725158 0.783111 H\n0.725158 0.077472 0.283111 H\n0.922528 0.274842 0.216889 H\n0.502641 0.454738 0.852193 H\n0.545262 0.497359 0.647807 H\n0.497359 0.545262 0.147807 H\n0.454738 0.502641 0.352193 H\n0.649255 0.386061 0.898906 H\n0.613939 0.350745 0.601094 H\n0.350745 0.613939 0.101094 H\n0.386061 0.649255 0.398906 H\n0.981874 0.312909 0.652342 H\n0.687091 0.018126 0.847658 H\n0.018126 0.687091 0.347658 H\n0.312909 0.981874 0.152342 H\n0.840607 0.436612 0.602905 H\n0.563388 0.159393 0.897095 H\n0.159393 0.563388 0.397095 H\n0.436612 0.840607 0.102905 H\n0.951492 0.189353 0.847283 H\n0.810647 0.048508 0.652717 H\n0.048508 0.810647 0.152717 H\n0.189353 0.951492 0.347283 H\n0.884749 0.068155 0.893484 H\n0.931845 0.115251 0.606516 H\n0.115251 0.931845 0.106516 H\n0.068155 0.884749 0.393484 H\n0.186097 0.244945 0.635884 O\n0.755055 0.813903 0.864116 O\n0.813903 0.755055 0.364116 O\n0.244945 0.186097 0.135884 O\n0.444071 0.216978 0.547247 O\n0.783022 0.555929 0.952753 O\n0.555929 0.783022 0.452753 O\n0.216978 0.444071 0.047247 O\n0.280491 0.419880 0.727524 O\n0.580120 0.719509 0.772476 O\n0.719509 0.580120 0.272476 O\n0.419880 0.280491 0.227524 O\n0.423809 0.071938 0.779664 O\n0.928062 0.576191 0.720336 O\n0.576191 0.928062 0.220336 O\n0.071938 0.423809 0.279664 O\n0.233216 0.918970 0.785257 O\n0.081030 0.766784 0.714743 O\n0.766784 0.081030 0.214743 O\n0.918970 0.233216 0.285257 O\n0.545130 0.299230 0.368078 O\n0.700770 0.454870 0.131922 O\n0.454870 0.700770 0.631922 O\n0.299230 0.545130 0.868078 O\n0.724907 0.939072 0.635039 O\n0.060928 0.275093 0.864961 O\n0.275093 0.060928 0.364961 O\n0.939072 0.724907 0.135039 O\n0.215028 0.461769 0.498334 O\n0.538231 0.784972 0.001666 O\n0.784972 0.538231 0.501666 O\n0.461769 0.215028 0.998334 O\n0.664398 0.283290 0.500535 O\n0.716710 0.335602 0.999465 O\n0.335602 0.716710 0.499465 O\n0.283290 0.664398 0.000535 O\n0.723965 0.784053 0.540164 O\n0.215947 0.276035 0.959836 O\n0.276035 0.215947 0.459836 O\n0.784053 0.723965 0.040164 O\n0.951578 0.840322 0.496682 O\n0.159678 0.048422 0.003318 O\n0.048422 0.159678 0.503318 O\n0.840322 0.951578 0.996682 O\n0.695974 0.047223 0.458968 O\n0.952777 0.304026 0.041032 O\n0.304026 0.952777 0.541032 O\n0.047223 0.695974 0.958968 O\n0.613889 0.422509 0.836745 O\n0.577491 0.386111 0.663255 O\n0.386111 0.577491 0.163255 O\n0.422509 0.613889 0.336745 O\n0.871154 0.378669 0.666641 O\n0.621331 0.128846 0.833359 O\n0.128846 0.621331 0.333359 O\n0.378669 0.871154 0.166641 O\n0.899359 0.141980 0.834565 O\n0.858020 0.100641 0.665435 O\n0.100641 0.858020 0.165435 O\n0.141980 0.899359 0.334565 O\n",
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{
"id": "mp-554859",
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"structure_string": "K8 Ge8 Au8 S24\n1.0\n11.498709 0.000000 0.000000\n0.000000 10.799692 0.000000\n0.000000 6.029214 10.551032\nK Ge Au S\n8 8 8 24\ndirect\n0.733820 0.382372 0.289420 K\n0.766158 0.910276 0.123861 K\n0.233820 0.617628 0.210580 K\n0.233842 0.089724 0.876139 K\n0.266158 0.089724 0.376139 K\n0.733842 0.910276 0.623861 K\n0.266180 0.617628 0.710580 K\n0.766180 0.382372 0.789420 K\n0.001385 0.665684 0.917588 Ge\n0.503688 0.664732 0.942532 Ge\n0.003688 0.335268 0.557468 Ge\n0.498615 0.665684 0.417588 Ge\n0.501385 0.334316 0.582412 Ge\n0.996312 0.664732 0.442532 Ge\n0.496312 0.335268 0.057468 Ge\n0.998615 0.334316 0.082412 Ge\n0.088829 0.987240 0.642962 Au\n0.918748 0.015156 0.819594 Au\n0.418748 0.984844 0.680406 Au\n0.911171 0.012760 0.357038 Au\n0.411171 0.987240 0.142962 Au\n0.081252 0.984844 0.180406 Au\n0.588829 0.012760 0.857038 Au\n0.581252 0.015156 0.319594 Au\n0.998975 0.816011 0.994901 S\n0.498975 0.183989 0.505099 S\n0.854410 0.500458 0.988689 S\n0.340858 0.791216 0.861584 S\n0.993321 0.234720 0.292930 S\n0.528294 0.519032 0.856390 S\n0.645590 0.500458 0.488689 S\n0.028294 0.480968 0.643610 S\n0.659142 0.208784 0.138416 S\n0.165775 0.213510 0.574568 S\n0.840858 0.208784 0.638416 S\n0.501025 0.816011 0.494901 S\n0.354410 0.499542 0.511311 S\n0.006679 0.765280 0.707070 S\n0.471706 0.480968 0.143610 S\n0.493321 0.765280 0.207070 S\n0.159142 0.791216 0.361584 S\n0.971706 0.519032 0.356390 S\n0.145590 0.499542 0.011311 S\n0.334225 0.213510 0.074568 S\n0.506679 0.234720 0.792930 S\n0.001025 0.183989 0.005099 S\n0.665775 0.786490 0.925432 S\n0.834225 0.786490 0.425432 S\n",
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{
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